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

C40H32N4O8S2 — CID 23323267

IUPACN-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C40H32N4O8S2/c1-23-13-17-27(18-14-23)53(47,48)43-29-21-31(51-25-9-5-3-6-10-25)37(41)35-33(29)39(45)36-34(40(35)46)30(44-54(49,50)28-19-15-24(2)16-20-28)22-32(38(36)42)52-26-11-7-4-8-12-26/h3-22,43-44H,41-42H2,1-2H3
InChIKeyGAVYGRFACDUNLV-UHFFFAOYSA-N
MW760.85 g/mol
LogP7.43
Rot. Bonds10

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

N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide (PubChem CID 23323267) has the molecular formula C40H32N4O8S2 and a molecular weight of 760.85 g/mol. Its IUPAC name is N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
PubChem CID23323267
Molecular FormulaC40H32N4O8S2
Molecular Weight760.85 g/mol
Exact Mass760.17
IUPAC NameN-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C40H32N4O8S2/c1-23-13-17-27(18-14-23)53(47,48)43-29-21-31(51-25-9-5-3-6-10-25)37(41)35-33(29)39(45)36-34(40(35)46)30(44-54(49,50)28-19-15-24(2)16-20-28)22-32(38(36)42)52-26-11-7-4-8-12-26/h3-22,43-44H,41-42H2,1-2H3
InChIKeyGAVYGRFACDUNLV-UHFFFAOYSA-N
XLogP7.43
TPSA196.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
CID 70539400
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
4-[2-[(4-methylphenyl)sulfonylamino]phenoxy]benzamide
CID 169372806
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
N-[4,8-diamino-3,7-dimethyl-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-6-sulfanylanthracen-1-yl]-4-methylbenzenesulfonamide
CID 70443259
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
N-[2-amino-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 11696675
N-(4-bromo-2-phenoxyphenyl)-4-methoxybenzenesulfonamide
CID 68974633
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840

Frequently Asked Questions

What is the IUPAC name of N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide (CID 23323267) is N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(NS(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is GAVYGRFACDUNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4O8S2/c1-23-13-17-27(18-14-23)53(47,48)43-29-21-31(51-25-9-5-3-6-10-25)37(41)35-33(29)39(45)36-34(40(35)46)30(44-54(49,50)28-19-15-24(2)16-20-28)22-32(38(36)42)52-26-11-7-4-8-12-26/h3-22,43-44H,41-42H2,1-2H3.
What are the key properties of N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide?
N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 760.85 g/mol, XLogP of 7.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23323267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).