N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

C16H24N2O3S — CID 9314922

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-14-6-8-15(9-7-14)22(20,21)17-11-10-16(19)18-12-4-2-3-5-13-18/h6-9,17H,2-5,10-13H2,1H3
InChIKeyHLKSPFHRELNTCQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.07
Rot. Bonds5

About N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 9314922) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID9314922
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O3S/c1-14-6-8-15(9-7-14)22(20,21)17-11-10-16(19)18-12-4-2-3-5-13-18/h6-9,17H,2-5,10-13H2,1H3
InChIKeyHLKSPFHRELNTCQ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9295871
2-[(4-methylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 9035264
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
4-methyl-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzenesulfonamide
CID 3160566
4-[(4-methylphenyl)sulfamoyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364351
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120818811
N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide
CID 111043818

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide (CID 9314922) is N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is HLKSPFHRELNTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-6-8-15(9-7-14)22(20,21)17-11-10-16(19)18-12-4-2-3-5-13-18/h6-9,17H,2-5,10-13H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 324.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9314922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).