2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

C22H29N3O3S — CID 9101152

IUPAC2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(19-10-5-4-6-11-19)24-22(26)17-23-20-12-9-13-21(16-20)29(27,28)25-14-7-2-3-8-15-25/h4-6,9-13,16,18,23H,2-3,7-8,14-15,17H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeySLWOBEBOLZEKQK-SFHVURJKSA-N
MW415.56 g/mol
LogP3.54
Rot. Bonds7

About 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 9101152) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID9101152
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(19-10-5-4-6-11-19)24-22(26)17-23-20-12-9-13-21(16-20)29(27,28)25-14-7-2-3-8-15-25/h4-6,9-13,16,18,23H,2-3,7-8,14-15,17H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeySLWOBEBOLZEKQK-SFHVURJKSA-N
XLogP3.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684
N-(3-chloro-4-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083457
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
N-(2-acetylphenyl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 16553147
N-(1-phenylethyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54840957
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-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 42996600
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
1-morpholin-4-yl-2-(3-piperidin-1-ylsulfonylanilino)ethanone
CID 55345366
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
2-anilino-N-(1-phenylethyl)acetamide
CID 54810260

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (CID 9101152) is 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is SLWOBEBOLZEKQK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18(19-10-5-4-6-11-19)24-22(26)17-23-20-12-9-13-21(16-20)29(27,28)25-14-7-2-3-8-15-25/h4-6,9-13,16,18,23H,2-3,7-8,14-15,17H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 9101152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).