4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide

C23H22N4O7S — CID 2898832

IUPAC4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O7S/c1-15-3-12-20(13-21(15)27(30)31)35(32,33)26(18-8-10-19(34-2)11-9-18)14-22(28)25-17-6-4-16(5-7-17)23(24)29/h3-13H,14H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyGYBWLGITYJYREE-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.84
Rot. Bonds9

About 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide

4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 2898832) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID2898832
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O7S/c1-15-3-12-20(13-21(15)27(30)31)35(32,33)26(18-8-10-19(34-2)11-9-18)14-22(28)25-17-6-4-16(5-7-17)23(24)29/h3-13H,14H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyGYBWLGITYJYREE-UHFFFAOYSA-N
XLogP2.84
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2340937
2-[3-(Diethylsulfamoyl)benzamido]-N-(4-methoxyphenyl)benzamide
CID 4651552
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzamide
CID 24993215
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155515893
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155535330
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155560913
N-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-4-nitrobenzamide
CID 771988
2-[(4-Acetylamino-benzenesulfonyl)-(4-methoxy-phenyl)-amino]-N-(3-acetyl-phenyl)-acetamide
CID 1105743
N-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 1304193
N-(2-methoxybenzyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide
CID 1305730
N-[2-(4-methoxyphenyl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide
CID 2198187
N-(4-methoxybenzyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide
CID 2198597

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide (CID 2898832) is 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide is COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is GYBWLGITYJYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-15-3-12-20(13-21(15)27(30)31)35(32,33)26(18-8-10-19(34-2)11-9-18)14-22(28)25-17-6-4-16(5-7-17)23(24)29/h3-13H,14H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide?
4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 498.52 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 2898832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).