N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide

C21H26N2O3S — CID 1000668

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-18-11-13-20(14-12-18)27(25,26)23(19-9-5-4-6-10-19)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyAXHZRQQTZUJKIF-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.59
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 1000668) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID1000668
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-18-11-13-20(14-12-18)27(25,26)23(19-9-5-4-6-10-19)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyAXHZRQQTZUJKIF-UHFFFAOYSA-N
XLogP3.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.59
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]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide (CID 1000668) is N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is AXHZRQQTZUJKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-18-11-13-20(14-12-18)27(25,26)23(19-9-5-4-6-10-19)17-21(24)22-15-7-2-3-8-16-22/h4-6,9-14H,2-3,7-8,15-17H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.59, 5 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]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1000668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).