2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide

C28H24N4O6S — CID 126035787

IUPAC2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H24N4O6S/c33-27(30-26-14-8-7-13-25(26)28(34)29-19-21-9-3-1-4-10-21)20-31(22-15-17-23(18-16-22)32(35)36)39(37,38)24-11-5-2-6-12-24/h1-18H,19-20H2,(H,29,34)(H,30,33)
InChIKeyZYEUOKBWTCIGFJ-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.36
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide

2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide (PubChem CID 126035787) has the molecular formula C28H24N4O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
PubChem CID126035787
Molecular FormulaC28H24N4O6S
Molecular Weight544.59 g/mol
Exact Mass544.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H24N4O6S/c33-27(30-26-14-8-7-13-25(26)28(34)29-19-21-9-3-1-4-10-21)20-31(22-15-17-23(18-16-22)32(35)36)39(37,38)24-11-5-2-6-12-24/h1-18H,19-20H2,(H,29,34)(H,30,33)
InChIKeyZYEUOKBWTCIGFJ-UHFFFAOYSA-N
XLogP4.36
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-benzylbenzamide
CID 126032953
N-benzyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126032362
N-benzyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 23823171
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-N-benzylbenzamide
CID 4619682
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 2897415
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
methyl 3-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-2-methylbenzoate
CID 21371799
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123123
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-benzylbenzamide
CID 126035791
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide (CID 126035787) is 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide?
The InChIKey is ZYEUOKBWTCIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S/c33-27(30-26-14-8-7-13-25(26)28(34)29-19-21-9-3-1-4-10-21)20-31(22-15-17-23(18-16-22)32(35)36)39(37,38)24-11-5-2-6-12-24/h1-18H,19-20H2,(H,29,34)(H,30,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide?
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide has a molecular weight of 544.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-N-benzylbenzamide is sourced from PubChem (CID 126035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).