N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide

C18H28N2O3S — CID 113142063

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H28N2O3S/c1-15-8-9-17(16(2)14-15)20(24(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyGAHYGHRDILCAHY-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.86
Rot. Bonds5

About N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide (PubChem CID 113142063) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
PubChem CID113142063
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H28N2O3S/c1-15-8-9-17(16(2)14-15)20(24(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyGAHYGHRDILCAHY-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113142052
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
CID 113145157
N-(2,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142126
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide
CID 113145116
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113138968
N-cyclopropyl-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142007
N-(3-oxo-3-piperidin-1-ylpropyl)-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 113145791
N-tert-butyl-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142055

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide (CID 113142063) is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide is Cc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The InChIKey is GAHYGHRDILCAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-15-8-9-17(16(2)14-15)20(24(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide has a molecular weight of 352.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 113142063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).