2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide

C25H27N3O5S — CID 43902163

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-19(2)16-24(20-10-5-3-6-11-20)26-25(29)18-27(21-12-9-13-22(17-21)28(30)31)34(32,33)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,26,29)
InChIKeyLPVCUQVAVQAWSP-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.69
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 43902163) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID43902163
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-19(2)16-24(20-10-5-3-6-11-20)26-25(29)18-27(21-12-9-13-22(17-21)28(30)31)34(32,33)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,26,29)
InChIKeyLPVCUQVAVQAWSP-UHFFFAOYSA-N
XLogP4.69
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide (CID 43902163) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide is CC(C)CC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is LPVCUQVAVQAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-19(2)16-24(20-10-5-3-6-11-20)26-25(29)18-27(21-12-9-13-22(17-21)28(30)31)34(32,33)23-14-7-4-8-15-23/h3-15,17,19,24H,16,18H2,1-2H3,(H,26,29).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 481.57 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 43902163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).