3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide

C22H26F2N2O2S — CID 67479430

IUPAC3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide
SMILESC[C@H]1CCCN1C1CC[C@H](c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C1
InChIInChI=1S/C22H26F2N2O2S/c1-15-3-2-12-26(15)19-9-6-17(13-19)16-4-7-18(8-5-16)25-29(27,28)20-10-11-21(23)22(24)14-20/h4-5,7-8,10-11,14-15,17,19,25H,2-3,6,9,12-13H2,1H3/t15-,17-,19?/m0/s1
InChIKeyGYOICOQQOOSYLR-GHFFVFNYSA-N
MW420.53 g/mol
LogP4.89
Rot. Bonds5

About 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide

3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide (PubChem CID 67479430) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide
PubChem CID67479430
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide
SMILESC[C@H]1CCCN1C1CC[C@H](c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C1
InChIInChI=1S/C22H26F2N2O2S/c1-15-3-2-12-26(15)19-9-6-17(13-19)16-4-7-18(8-5-16)25-29(27,28)20-10-11-21(23)22(24)14-20/h4-5,7-8,10-11,14-15,17,19,25H,2-3,6,9,12-13H2,1H3/t15-,17-,19?/m0/s1
InChIKeyGYOICOQQOOSYLR-GHFFVFNYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684
1-[3-(4-bromophenyl)cyclobutyl]-2-methylpyrrolidine
CID 67057685
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
N-[4-(cyclopentylamino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112980658
2,5-difluoro-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684545
3-fluoro-4-prop-1-en-2-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071267
3,4-difluoro-N-[4-(2-methyl-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 42940841
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
N-(3,5-dichlorophenyl)-3,4-difluorobenzenesulfonamide
CID 3702957

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide (CID 67479430) is 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide is C[C@H]1CCCN1C1CC[C@H](c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C1.
What is the InChIKey of 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide?
The InChIKey is GYOICOQQOOSYLR-GHFFVFNYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c1-15-3-2-12-26(15)19-9-6-17(13-19)16-4-7-18(8-5-16)25-29(27,28)20-10-11-21(23)22(24)14-20/h4-5,7-8,10-11,14-15,17,19,25H,2-3,6,9,12-13H2,1H3/t15-,17-,19?/m0/s1.
What are the key properties of 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide?
3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[(1S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67479430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).