4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide

C21H20N4O6S — CID 37260133

IUPAC4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20N4O6S/c1-31-20-13-16(9-11-18(20)24-32(2,29)30)23-21(26)14-8-10-17(19(12-14)25(27)28)22-15-6-4-3-5-7-15/h3-13,22,24H,1-2H3,(H,23,26)
InChIKeyOPYNQCSSMBNNQV-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.97
Rot. Bonds8

About 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide

4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide (PubChem CID 37260133) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
PubChem CID37260133
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20N4O6S/c1-31-20-13-16(9-11-18(20)24-32(2,29)30)23-21(26)14-8-10-17(19(12-14)25(27)28)22-15-6-4-3-5-7-15/h3-13,22,24H,1-2H3,(H,23,26)
InChIKeyOPYNQCSSMBNNQV-UHFFFAOYSA-N
XLogP3.97
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
CID 155561273
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide (CID 37260133) is 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide is COc1cc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)ccc1NS(C)(=O)=O.
What is the InChIKey of 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide?
The InChIKey is OPYNQCSSMBNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-31-20-13-16(9-11-18(20)24-32(2,29)30)23-21(26)14-8-10-17(19(12-14)25(27)28)22-15-6-4-3-5-7-15/h3-13,22,24H,1-2H3,(H,23,26).
What are the key properties of 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide?
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide has a molecular weight of 456.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 37260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).