2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide

C14H16ClFN2O3S — CID 84599968

IUPAC2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCOC1)S(=O)(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN2O3S/c15-12-3-1-4-13(16)14(12)22(19,20)18(7-2-6-17)9-11-5-8-21-10-11/h1,3-4,11H,2,5,7-10H2
InChIKeySCBUJAFAGRLQDD-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.42
Rot. Bonds6

About 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide

2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 84599968) has the molecular formula C14H16ClFN2O3S and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID84599968
Molecular FormulaC14H16ClFN2O3S
Molecular Weight346.81 g/mol
Exact Mass346.06
IUPAC Name2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCOC1)S(=O)(=O)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN2O3S/c15-12-3-1-4-13(16)14(12)22(19,20)18(7-2-6-17)9-11-5-8-21-10-11/h1,3-4,11H,2,5,7-10H2
InChIKeySCBUJAFAGRLQDD-UHFFFAOYSA-N
XLogP2.42
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 84599968) is 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide is N#CCCN(CC1CCOC1)S(=O)(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is SCBUJAFAGRLQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S/c15-12-3-1-4-13(16)14(12)22(19,20)18(7-2-6-17)9-11-5-8-21-10-11/h1,3-4,11H,2,5,7-10H2.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 346.81 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 84599968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).