N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide

C17H24N2O4S — CID 2222605

IUPACN-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCC(=O)c1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O4S/c1-14(20)15-8-7-9-16(12-15)19(24(2,22)23)13-17(21)18-10-5-3-4-6-11-18/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeySDTOFBHAIHZBPD-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.06
Rot. Bonds5

About N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide

N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 2222605) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID2222605
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCC(=O)c1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H24N2O4S/c1-14(20)15-8-7-9-16(12-15)19(24(2,22)23)13-17(21)18-10-5-3-4-6-11-18/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeySDTOFBHAIHZBPD-UHFFFAOYSA-N
XLogP2.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]acetamide
CID 113175452
N-[2-(azetidin-1-yl)-2-oxoethyl]-N-[3-(methylamino)phenyl]methanesulfonamide
CID 59534419
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N,N-dimethyl-4-[methylsulfonyl-(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 30256695
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
N-[4-(diethylamino)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156219
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
CID 113156241
N-(2,6-difluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113157562
N-(2,6-diethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113154391

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide (CID 2222605) is N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide is CC(=O)c1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is SDTOFBHAIHZBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-14(20)15-8-7-9-16(12-15)19(24(2,22)23)13-17(21)18-10-5-3-4-6-11-18/h7-9,12H,3-6,10-11,13H2,1-2H3.
What are the key properties of N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide?
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 352.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 2222605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).