2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide

C27H23N3O6S — CID 51344771

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O6S/c31-27(28-22-11-17-25(18-12-22)36-20-21-7-3-1-4-8-21)19-29(23-13-15-24(16-14-23)30(32)33)37(34,35)26-9-5-2-6-10-26/h1-18H,19-20H2,(H,28,31)
InChIKeyCCINRIBPHGDYBG-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.01
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 51344771) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID51344771
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O6S/c31-27(28-22-11-17-25(18-12-22)36-20-21-7-3-1-4-8-21)19-29(23-13-15-24(16-14-23)30(32)33)37(34,35)26-9-5-2-6-10-26/h1-18H,19-20H2,(H,28,31)
InChIKeyCCINRIBPHGDYBG-UHFFFAOYSA-N
XLogP5.01
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.01
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'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[benzenesulfonyl(methyl)amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 4241588
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2897695
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
CID 126035787

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide (CID 51344771) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is CCINRIBPHGDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c31-27(28-22-11-17-25(18-12-22)36-20-21-7-3-1-4-8-21)19-29(23-13-15-24(16-14-23)30(32)33)37(34,35)26-9-5-2-6-10-26/h1-18H,19-20H2,(H,28,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 517.56 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 51344771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).