2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide

C21H27N3O5S — CID 2261978

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-9-8-10-18(13-17)24(26)27)30(28,29)19-11-6-5-7-12-19/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyFCWMDAJRYKQQPO-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.59
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide (PubChem CID 2261978) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
PubChem CID2261978
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-9-8-10-18(13-17)24(26)27)30(28,29)19-11-6-5-7-12-19/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyFCWMDAJRYKQQPO-UHFFFAOYSA-N
XLogP3.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.59
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-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2251303
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100557386

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide (CID 2261978) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide is CC(C)C(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)C(C)C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
The InChIKey is FCWMDAJRYKQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-9-8-10-18(13-17)24(26)27)30(28,29)19-11-6-5-7-12-19/h5-13,15-16,21H,14H2,1-4H3,(H,22,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 3.59, 9 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-(2,4-dimethylpentan-3-yl)acetamide is sourced from PubChem (CID 2261978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).