N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide

C17H26N2O3S — CID 815970

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O3S/c1-14-8-9-15(2)16(12-14)19(23(3,21)22)13-17(20)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeySVUXQTRBXGYWLA-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.47
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide (PubChem CID 815970) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
PubChem CID815970
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(C)c(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C17H26N2O3S/c1-14-8-9-15(2)16(12-14)19(23(3,21)22)13-17(20)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeySVUXQTRBXGYWLA-UHFFFAOYSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.47
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-(2,5-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide (CID 815970) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide is Cc1ccc(C)c(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
The InChIKey is SVUXQTRBXGYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14-8-9-15(2)16(12-14)19(23(3,21)22)13-17(20)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.47, 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-(2,5-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).