5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide

C29H33F4N3O4S — CID 123204362

IUPAC5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide
SMILESO=C(NCC1CCCN1C(=O)CCC1CCc2cc(F)c(F)cc21)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1F
InChIInChI=1S/C29H33F4N3O4S/c30-23-15-26(33)27(41(39,40)35-19-4-1-2-5-19)14-22(23)29(38)34-16-20-6-3-11-36(20)28(37)10-9-17-7-8-18-12-24(31)25(32)13-21(17)18/h12-15,17,19-20,35H,1-11,16H2,(H,34,38)
InChIKeyZBZWYISMDWLZEH-UHFFFAOYSA-N
MW595.66 g/mol
LogP4.69
Rot. Bonds9

About 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide

5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide (PubChem CID 123204362) has the molecular formula C29H33F4N3O4S and a molecular weight of 595.66 g/mol. Its IUPAC name is 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide
PubChem CID123204362
Molecular FormulaC29H33F4N3O4S
Molecular Weight595.66 g/mol
Exact Mass595.21
IUPAC Name5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide
SMILESO=C(NCC1CCCN1C(=O)CCC1CCc2cc(F)c(F)cc21)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1F
InChIInChI=1S/C29H33F4N3O4S/c30-23-15-26(33)27(41(39,40)35-19-4-1-2-5-19)14-22(23)29(38)34-16-20-6-3-11-36(20)28(37)10-9-17-7-8-18-12-24(31)25(32)13-21(17)18/h12-15,17,19-20,35H,1-11,16H2,(H,34,38)
InChIKeyZBZWYISMDWLZEH-UHFFFAOYSA-N
XLogP4.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-5-(azetidin-1-ylsulfonyl)-2,4-difluorobenzamide
CID 171356345
2,4-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 123776455
N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-4-fluoro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 123429199
N-[[(2S)-1-butanoylpyrrolidin-2-yl]methyl]-3-fluoro-4-methylbenzamide
CID 167976334
2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 136573940
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 51192558
N-cyclopropyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119648734
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 119632759
3-(cyclopentylsulfamoyl)-4,5-difluorobenzoic acid
CID 104654330

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide?
The IUPAC name of 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide (CID 123204362) is 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide is O=C(NCC1CCCN1C(=O)CCC1CCc2cc(F)c(F)cc21)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1F.
What is the InChIKey of 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide?
The InChIKey is ZBZWYISMDWLZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N3O4S/c30-23-15-26(33)27(41(39,40)35-19-4-1-2-5-19)14-22(23)29(38)34-16-20-6-3-11-36(20)28(37)10-9-17-7-8-18-12-24(31)25(32)13-21(17)18/h12-15,17,19-20,35H,1-11,16H2,(H,34,38).
What are the key properties of 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide?
5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide has a molecular weight of 595.66 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylsulfamoyl)-N-[[1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 123204362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).