3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C14H17ClN2O3S — CID 47083579

IUPAC3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c1-2-17(9-11-5-6-20-10-11)21(18,19)13-4-3-12(8-16)14(15)7-13/h3-4,7,11H,2,5-6,9-10H2,1H3
InChIKeyFVFFNKNVUJYAKC-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.26
Rot. Bonds5

About 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 47083579) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID47083579
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c1-2-17(9-11-5-6-20-10-11)21(18,19)13-4-3-12(8-16)14(15)7-13/h3-4,7,11H,2,5-6,9-10H2,1H3
InChIKeyFVFFNKNVUJYAKC-UHFFFAOYSA-N
XLogP2.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 47083579) is 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is CCN(CC1CCOC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is FVFFNKNVUJYAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-17(9-11-5-6-20-10-11)21(18,19)13-4-3-12(8-16)14(15)7-13/h3-4,7,11H,2,5-6,9-10H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 328.82 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47083579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).