N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide

C17H26N2O4S — CID 95118493

IUPACN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O4S/c1-14(17(20)18-11-6-4-5-7-12-18)19(24(3,21)22)15-9-8-10-16(13-15)23-2/h8-10,13-14H,4-7,11-12H2,1-3H3/t14-/m0/s1
InChIKeySBKDJONAPVBWLS-AWEZNQCLSA-N
MW354.47 g/mol
LogP2.25
Rot. Bonds5

About N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide

N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide (PubChem CID 95118493) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
PubChem CID95118493
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC NameN-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O4S/c1-14(17(20)18-11-6-4-5-7-12-18)19(24(3,21)22)15-9-8-10-16(13-15)23-2/h8-10,13-14H,4-7,11-12H2,1-3H3/t14-/m0/s1
InChIKeySBKDJONAPVBWLS-AWEZNQCLSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95186250
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118793
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
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-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
CID 2240774
N-(2-methoxy-5-methylphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95119201
N-(3-methoxyphenyl)-N-[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]methanesulfonamide
CID 56699753
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
N-(2-methoxy-5-methylphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 50946275

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide (CID 95118493) is N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide is COc1cccc(N([C@@H](C)C(=O)N2CCCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide?
The InChIKey is SBKDJONAPVBWLS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-14(17(20)18-11-6-4-5-7-12-18)19(24(3,21)22)15-9-8-10-16(13-15)23-2/h8-10,13-14H,4-7,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide?
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide has a molecular weight of 354.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 95118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).