N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide

C20H31N3O3S — CID 1152741

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
SMILESC[C@H]1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyNSUPOSXSXVIISN-KRWDZBQOSA-N
MW393.55 g/mol
LogP2.92
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide (PubChem CID 1152741) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
PubChem CID1152741
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
SMILESC[C@H]1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyNSUPOSXSXVIISN-KRWDZBQOSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903716
N-[4-(cyclohexylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 1166743
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8899749
N-[4-(diethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2681860
N-(4-aminophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 16779145
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
N-(4-acetylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 6914795
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
2-(4-acetyl-3-phenylpiperazin-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 132773685
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide (CID 1152741) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide is C[C@H]1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide?
The InChIKey is NSUPOSXSXVIISN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 1152741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).