N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C14H17FN2O3S — CID 3688486

IUPACN-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2
InChIKeyKMJQSVSWRYAGRH-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.91
Rot. Bonds6

About N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3688486) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3688486
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC NameN-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2
InChIKeyKMJQSVSWRYAGRH-UHFFFAOYSA-N
XLogP1.91
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3688486) is N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is N#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is KMJQSVSWRYAGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2.
What are the key properties of N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3688486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).