N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide

C30H28N4O6S3 — CID 70443259

IUPACN-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(N)c3c2C(=O)c2c(N)c(C)c(S)c(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C30H28N4O6S3/c1-14-5-9-18(10-6-14)42(37,38)33-20-13-16(3)25(31)22-21(20)28(35)23-24(29(22)36)27(30(41)17(4)26(23)32)34-43(39,40)19-11-7-15(2)8-12-19/h5-13,33-34,41H,31-32H2,1-4H3
InChIKeyWMEGMZXBIWTQMV-UHFFFAOYSA-N
MW636.78 g/mol
LogP4.75
Rot. Bonds6

About N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide

N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide (PubChem CID 70443259) has the molecular formula C30H28N4O6S3 and a molecular weight of 636.78 g/mol. Its IUPAC name is N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide
PubChem CID70443259
Molecular FormulaC30H28N4O6S3
Molecular Weight636.78 g/mol
Exact Mass636.12
IUPAC NameN-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(N)c3c2C(=O)c2c(N)c(C)c(S)c(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C30H28N4O6S3/c1-14-5-9-18(10-6-14)42(37,38)33-20-13-16(3)25(31)22-21(20)28(35)23-24(29(22)36)27(30(41)17(4)26(23)32)34-43(39,40)19-11-7-15(2)8-12-19/h5-13,33-34,41H,31-32H2,1-4H3
InChIKeyWMEGMZXBIWTQMV-UHFFFAOYSA-N
XLogP4.75
TPSA178.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.78
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
CID 23323267
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(3-fluoro-2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 169372704
N-(5-amino-2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 154116632
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(4-amino-2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828237
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630
methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 118497707
N-(2-amino-4,5-dimethylphenyl)-4-bromobenzenesulfonamide
CID 62099632
N-(3-amino-2,4-dimethylphenyl)-3,5-dimethylbenzenesulfonamide
CID 60972705
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392

Frequently Asked Questions

What is the IUPAC name of N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide (CID 70443259) is N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(N)c3c2C(=O)c2c(N)c(C)c(S)c(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is WMEGMZXBIWTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6S3/c1-14-5-9-18(10-6-14)42(37,38)33-20-13-16(3)25(31)22-21(20)28(35)23-24(29(22)36)27(30(41)17(4)26(23)32)34-43(39,40)19-11-7-15(2)8-12-19/h5-13,33-34,41H,31-32H2,1-4H3.
What are the key properties of N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide?
N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 636.78 g/mol, XLogP of 4.75, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 70443259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).