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

C13H18ClFN2O2S — CID 4877012

IUPAC3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3
InChIKeyKIMRAUKIZSFDBZ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.24
Rot. Bonds5

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

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 4877012) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID4877012
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3
InChIKeyKIMRAUKIZSFDBZ-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenesulfonamide, p-chloro-N-(2-diethylaminoethyl)-
CID 208542
3-chloro-4-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 852354
4-chloro-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 4104699
4-Chloro-N-[2-(diethylamino)cyclohexyl]benzene-1-sulfonamide
CID 4232580
4-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 2738506
1-(3-Chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
4-chloro-N-[2-[di(propan-2-yl)amino]ethyl]benzenesulfonamide;hydrochloride
CID 11948725
3-chloro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 59763331
4-chloranyl-N-[2-(diethylamino)ethyl]-2-fluoranylbenzenesulfonamide
CID 2514551
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 3869359
3-chloro-N-(3-(diethylamino)propyl)-4-fluorobenzenesulfonamide
CID 4791832
3-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716577

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 4877012) is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is KIMRAUKIZSFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 320.82 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4877012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).