2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide

C27H23N3O6S — CID 141328819

IUPAC2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H23N3O6S/c1-20-10-16-26(17-11-20)37(34,35)29(22-6-5-7-23(18-22)30(32)33)19-27(31)28-21-12-14-25(15-13-21)36-24-8-3-2-4-9-24/h2-18H,19H2,1H3,(H,28,31)
InChIKeyYFCVSDOGUSBBLD-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.53
Rot. Bonds9

About 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide

2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide (PubChem CID 141328819) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
PubChem CID141328819
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H23N3O6S/c1-20-10-16-26(17-11-20)37(34,35)29(22-6-5-7-23(18-22)30(32)33)19-27(31)28-21-12-14-25(15-13-21)36-24-8-3-2-4-9-24/h2-18H,19H2,1H3,(H,28,31)
InChIKeyYFCVSDOGUSBBLD-UHFFFAOYSA-N
XLogP5.53
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1306878
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1298495
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
N-[4-(diethylsulfamoyl)phenyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126259402
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 126412762
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 126127532

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide (CID 141328819) is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide?
The InChIKey is YFCVSDOGUSBBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-20-10-16-26(17-11-20)37(34,35)29(22-6-5-7-23(18-22)30(32)33)19-27(31)28-21-12-14-25(15-13-21)36-24-8-3-2-4-9-24/h2-18H,19H2,1H3,(H,28,31).
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide?
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide has a molecular weight of 517.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 141328819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).