2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide

C22H29N3O5S — CID 42996635

IUPAC2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-29-18-10-11-20(21(15-18)30-2)24-22(26)16-23-17-8-7-9-19(14-17)31(27,28)25-12-5-3-4-6-13-25/h7-11,14-15,23H,3-6,12-13,16H2,1-2H3,(H,24,26)
InChIKeySXBUJZBZLXTOQK-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.32
Rot. Bonds8

About 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide

2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 42996635) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID42996635
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1
InChIInChI=1S/C22H29N3O5S/c1-29-18-10-11-20(21(15-18)30-2)24-22(26)16-23-17-8-7-9-19(14-17)31(27,28)25-12-5-3-4-6-13-25/h7-11,14-15,23H,3-6,12-13,16H2,1-2H3,(H,24,26)
InChIKeySXBUJZBZLXTOQK-UHFFFAOYSA-N
XLogP3.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083438
N-(2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083617
2-[3-(diethylsulfamoyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 29327817
N-(2-acetylphenyl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 16553147
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
N-(2,4-dimethoxyphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100718511
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)propanamide
CID 763228
2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52920763
N-(4-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083492
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 16553103
N-(3-chloro-4-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083457
N-(3-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 42996600

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide (CID 42996635) is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is SXBUJZBZLXTOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-18-10-11-20(21(15-18)30-2)24-22(26)16-23-17-8-7-9-19(14-17)31(27,28)25-12-5-3-4-6-13-25/h7-11,14-15,23H,3-6,12-13,16H2,1-2H3,(H,24,26).
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide?
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 42996635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).