3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide

C13H16ClFN2O3S — CID 94797865

IUPAC3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C13H16ClFN2O3S/c1-9(13(18)17-6-2-3-7-17)16-21(19,20)10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyUMTUMPSDQCCYKU-VIFPVBQESA-N
MW334.80 g/mol
LogP1.77
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide (PubChem CID 94797865) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
PubChem CID94797865
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C13H16ClFN2O3S/c1-9(13(18)17-6-2-3-7-17)16-21(19,20)10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyUMTUMPSDQCCYKU-VIFPVBQESA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586381
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
3-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94217942
5-bromo-2-fluoro-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 51130079
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 8802546
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
4-ethyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94654828
3-chloro-4-methoxy-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 29105745

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide (CID 94797865) is 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide?
The InChIKey is UMTUMPSDQCCYKU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-9(13(18)17-6-2-3-7-17)16-21(19,20)10-4-5-12(15)11(14)8-10/h4-5,8-9,16H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide has a molecular weight of 334.80 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94797865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).