N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide

C16H23ClN2O3S — CID 2240774

IUPACN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
SMILESC[C@@H](C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23ClN2O3S/c1-13(16(20)18-11-5-3-4-6-12-18)19(23(2,21)22)15-9-7-14(17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLFIJNFKDTIAYFU-ZDUSSCGKSA-N
MW358.89 g/mol
LogP2.90
Rot. Bonds4

About N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide

N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide (PubChem CID 2240774) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
PubChem CID2240774
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC NameN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
SMILESC[C@@H](C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23ClN2O3S/c1-13(16(20)18-11-5-3-4-6-12-18)19(23(2,21)22)15-9-7-14(17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeyLFIJNFKDTIAYFU-ZDUSSCGKSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
N-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118793
N-(4-chlorophenyl)-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561149
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 6576966
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95118493
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 132671968
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2227899

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide (CID 2240774) is N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide is C[C@@H](C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide?
The InChIKey is LFIJNFKDTIAYFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-13(16(20)18-11-5-3-4-6-12-18)19(23(2,21)22)15-9-7-14(17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide?
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide has a molecular weight of 358.89 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide is sourced from PubChem (CID 2240774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).