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

C20H31N3O3S — CID 55409696

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
SMILESCC1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-8-4-7-13-22(17)16-20(24)21-18-9-11-19(12-10-18)27(25,26)23-14-5-2-3-6-15-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)
InChIKeyXPWDPCMHLOMJAJ-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.06
Rot. Bonds5

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide (PubChem CID 55409696) 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-(2-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
PubChem CID55409696
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
SMILESCC1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-8-4-7-13-22(17)16-20(24)21-18-9-11-19(12-10-18)27(25,26)23-14-5-2-3-6-15-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24)
InChIKeyXPWDPCMHLOMJAJ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
N-(4-acetamidophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 4818604
N-(4-iodophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697962
N-(4-bromophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655150
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
N-(4-tert-butylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 18078471
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8583375
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8583231
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide (CID 55409696) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide is CC1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide?
The InChIKey is XPWDPCMHLOMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-8-4-7-13-22(17)16-20(24)21-18-9-11-19(12-10-18)27(25,26)23-14-5-2-3-6-15-23/h9-12,17H,2-8,13-16H2,1H3,(H,21,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide has a molecular weight of 393.55 g/mol, XLogP of 3.06, 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-(2-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 55409696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).