N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide

C16H23ClN2O4S — CID 1208558

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-23-15-8-7-13(11-14(15)17)19(24(2,21)22)12-16(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIFNJPXJNELPMHQ-UHFFFAOYSA-N
MW374.89 g/mol
LogP2.52
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide (PubChem CID 1208558) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide
PubChem CID1208558
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-23-15-8-7-13(11-14(15)17)19(24(2,21)22)12-16(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIFNJPXJNELPMHQ-UHFFFAOYSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide (CID 1208558) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide is COc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide?
The InChIKey is IFNJPXJNELPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-23-15-8-7-13(11-14(15)17)19(24(2,21)22)12-16(20)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide has a molecular weight of 374.89 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 1208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).