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

C16H23ClN2O3S — CID 648161

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide
SMILESCc1c(Cl)cccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H23ClN2O3S/c1-13-14(17)8-7-9-15(13)19(23(2,21)22)12-16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3
InChIKeyBWBIOOGFJCUPHO-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.82
Rot. Bonds4

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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide (PubChem CID 648161) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide
PubChem CID648161
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide
SMILESCc1c(Cl)cccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H23ClN2O3S/c1-13-14(17)8-7-9-15(13)19(23(2,21)22)12-16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3
InChIKeyBWBIOOGFJCUPHO-UHFFFAOYSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide (CID 648161) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide is Cc1c(Cl)cccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide?
The InChIKey is BWBIOOGFJCUPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-13-14(17)8-7-9-15(13)19(23(2,21)22)12-16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide has a molecular weight of 358.89 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 648161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).