N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide

C22H28N2O4S — CID 1160887

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-11-13-19(14-12-18)29(26,27)24(20-9-5-6-10-21(20)28-2)17-22(25)23-15-7-3-4-8-16-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3
InChIKeyWKTUFQPCCWRNQG-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 1160887) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID1160887
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N2O4S/c1-18-11-13-19(14-12-18)29(26,27)24(20-9-5-6-10-21(20)28-2)17-22(25)23-15-7-3-4-8-16-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3
InChIKeyWKTUFQPCCWRNQG-UHFFFAOYSA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.60
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-(2-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide (CID 1160887) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is WKTUFQPCCWRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-11-13-19(14-12-18)29(26,27)24(20-9-5-6-10-21(20)28-2)17-22(25)23-15-7-3-4-8-16-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.60, 6 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-(2-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1160887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).