2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide

C21H26N4O5S — CID 24510824

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-6-9-18(25(27)28)14-20(16)23-21(26)15-22-17-7-10-19(11-8-17)31(29,30)24-12-4-2-3-5-13-24/h6-11,14,22H,2-5,12-13,15H2,1H3,(H,23,26)
InChIKeyXABXUFKQQMKCSJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 24510824) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID24510824
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-6-9-18(25(27)28)14-20(16)23-21(26)15-22-17-7-10-19(11-8-17)31(29,30)24-12-4-2-3-5-13-24/h6-11,14,22H,2-5,12-13,15H2,1H3,(H,23,26)
InChIKeyXABXUFKQQMKCSJ-UHFFFAOYSA-N
XLogP3.52
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.52
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

N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
2-(2,6-difluoroanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 78821635
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 78828634
2-(2-methoxy-5-nitroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4854756
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596
N-(2-fluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083962
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 24510824) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is XABXUFKQQMKCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16-6-9-18(25(27)28)14-20(16)23-21(26)15-22-17-7-10-19(11-8-17)31(29,30)24-12-4-2-3-5-13-24/h6-11,14,22H,2-5,12-13,15H2,1H3,(H,23,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 24510824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).