N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide

C16H24N2O3S — CID 19873410

IUPACN-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-22(20,21)17-15-9-5-4-8-14(15)10-11-16(19)18-12-6-2-3-7-13-18/h4-5,8-9,17H,2-3,6-7,10-13H2,1H3
InChIKeyGGMDZALBSGRTNB-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.39
Rot. Bonds5

About N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide

N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide (PubChem CID 19873410) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide
PubChem CID19873410
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-22(20,21)17-15-9-5-4-8-14(15)10-11-16(19)18-12-6-2-3-7-13-18/h4-5,8-9,17H,2-3,6-7,10-13H2,1H3
InChIKeyGGMDZALBSGRTNB-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-hydroxyethyl)phenyl]methanesulfonamide
CID 117306913
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 47028347
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935231
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
N-[(2-fluorophenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113139188
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
N-[2-(bromomethyl)phenyl]methanesulfonamide
CID 114296091

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide (CID 19873410) is N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1CCC(=O)N1CCCCCC1.
What is the InChIKey of N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide?
The InChIKey is GGMDZALBSGRTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-22(20,21)17-15-9-5-4-8-14(15)10-11-16(19)18-12-6-2-3-7-13-18/h4-5,8-9,17H,2-3,6-7,10-13H2,1H3.
What are the key properties of N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide?
N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(azepan-1-yl)-3-oxopropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19873410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).