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

C21H25FN2O3S — CID 1129529

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-17-10-12-18(13-11-17)28(26,27)24(20-9-5-4-8-19(20)22)16-21(25)23-14-6-2-3-7-15-23/h4-5,8-13H,2-3,6-7,14-16H2,1H3
InChIKeyFZJAQTHBAUMZOK-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.73
Rot. Bonds5

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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 1129529) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID1129529
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-17-10-12-18(13-11-17)28(26,27)24(20-9-5-4-8-19(20)22)16-21(25)23-14-6-2-3-7-15-23/h4-5,8-13H,2-3,6-7,14-16H2,1H3
InChIKeyFZJAQTHBAUMZOK-UHFFFAOYSA-N
XLogP3.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.73
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-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide (CID 1129529) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccccc2F)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is FZJAQTHBAUMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-17-10-12-18(13-11-17)28(26,27)24(20-9-5-4-8-19(20)22)16-21(25)23-14-6-2-3-7-15-23/h4-5,8-13H,2-3,6-7,14-16H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.73, 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]-N-(2-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1129529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).