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

C23H30N2O4S — CID 1001017

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-29-21-12-10-20(11-13-21)25(18-23(26)24-16-6-4-5-7-17-24)30(27,28)22-14-8-19(2)9-15-22/h8-15H,3-7,16-18H2,1-2H3
InChIKeyQJWQOBZPPCAFMC-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.99
Rot. Bonds7

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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 1001017) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID1001017
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-29-21-12-10-20(11-13-21)25(18-23(26)24-16-6-4-5-7-17-24)30(27,28)22-14-8-19(2)9-15-22/h8-15H,3-7,16-18H2,1-2H3
InChIKeyQJWQOBZPPCAFMC-UHFFFAOYSA-N
XLogP3.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.99
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-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide (CID 1001017) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide is CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is QJWQOBZPPCAFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-29-21-12-10-20(11-13-21)25(18-23(26)24-16-6-4-5-7-17-24)30(27,28)22-14-8-19(2)9-15-22/h8-15H,3-7,16-18H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.99, 7 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-(4-ethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1001017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).