1-AMINO-4-[[4-[[3-[(2-CHLOROETHYL)SULPHONYL]BENZOYL]METHYLAMINO]-2-SULPHOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key QJHFNCUSHWKNEV-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)O)NC4=CC=C(C=C4S(=O)(=O)O)N(C(=O)C5=CC=CC(=C5)S(=O)(=O)CCCl)C
InChI
InChI=1/C30H24ClN3O11S3/c1-34(30(37)16-5-4-6-18(13-16)46(38,39)12-11-31)17-9-10-21(23(14-17)47(40,41)42)33-22-15-24(48(43,44)45)27(32)26-25(22)28(35)19-7-2-3-8-20(19)29(26)36/h2-10,13-15,33H,11-12,32H2,1H3,(H,40,41,42)(H,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24ClN3O11S3
Molecular Weight 733.03
AlogP 3.57
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 235.38
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 52204-35-0
NORMAN SUSDAT
PubChem 104118
CONTENTS