3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide

C19H21ClN2O4S — CID 40912077

IUPAC3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3cccc(Cl)c3)CC2=O)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-2-26-17-8-6-16(7-9-17)22-13-14(10-19(22)23)12-21-27(24,25)18-5-3-4-15(20)11-18/h3-9,11,14,21H,2,10,12-13H2,1H3/t14-/m1/s1
InChIKeyJWDWLKCBLMKALI-CQSZACIVSA-N
MW408.91 g/mol
LogP3.07
Rot. Bonds7

About 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide

3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 40912077) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID40912077
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3cccc(Cl)c3)CC2=O)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-2-26-17-8-6-16(7-9-17)22-13-14(10-19(22)23)12-21-27(24,25)18-5-3-4-15(20)11-18/h3-9,11,14,21H,2,10,12-13H2,1H3/t14-/m1/s1
InChIKeyJWDWLKCBLMKALI-CQSZACIVSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919694
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919638
N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 40912055
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 16919655
N-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 40911948
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
3-chloro-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110719965
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919756
N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911700
4-chloro-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide (CID 40912077) is 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide is CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3cccc(Cl)c3)CC2=O)cc1.
What is the InChIKey of 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is JWDWLKCBLMKALI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-2-26-17-8-6-16(7-9-17)22-13-14(10-19(22)23)12-21-27(24,25)18-5-3-4-15(20)11-18/h3-9,11,14,21H,2,10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide?
3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 408.91 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40912077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).