3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C14H18ClN3O2S — CID 53499093

IUPAC3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-7-3-4-12(18)10-17-21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12,17H,2-4,7,10H2,1H3
InChIKeyDHCJVYLSPSFYPZ-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.97
Rot. Bonds5

About 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 53499093) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID53499093
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-7-3-4-12(18)10-17-21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12,17H,2-4,7,10H2,1H3
InChIKeyDHCJVYLSPSFYPZ-UHFFFAOYSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 53499093) is 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is DHCJVYLSPSFYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-2-18-7-3-4-12(18)10-17-21(19,20)13-6-5-11(9-16)14(15)8-13/h5-6,8,12,17H,2-4,7,10H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 53499093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).