2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

C25H22ClFN2O5S — CID 18328724

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)C(CCC(=O)N1CCc2cc(F)ccc21)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClFN2O5S/c26-19-5-1-16(2-6-19)17-3-8-21(9-4-17)35(33,34)28-22(25(31)32)10-12-24(30)29-14-13-18-15-20(27)7-11-23(18)29/h1-9,11,15,22,28H,10,12-14H2,(H,31,32)
InChIKeyUYJIWKYUHVHILB-UHFFFAOYSA-N
MW516.98 g/mol
LogP4.25
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (PubChem CID 18328724) has the molecular formula C25H22ClFN2O5S and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
PubChem CID18328724
Molecular FormulaC25H22ClFN2O5S
Molecular Weight516.98 g/mol
Exact Mass516.09
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
SMILESO=C(O)C(CCC(=O)N1CCc2cc(F)ccc21)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClFN2O5S/c26-19-5-1-16(2-6-19)17-3-8-21(9-4-17)35(33,34)28-22(25(31)32)10-12-24(30)29-14-13-18-15-20(27)7-11-23(18)29/h1-9,11,15,22,28H,10,12-14H2,(H,31,32)
InChIKeyUYJIWKYUHVHILB-UHFFFAOYSA-N
XLogP4.25
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
CID 59946332
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
CID 4105190
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
CID 54390912
N-methyl-1-(4-methylpentanoyl)-2,3-dihydroindole-5-sulfonamide
CID 51098284
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144131
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid
CID 90811637
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-chlorophenyl)-4-methylpentanamide
CID 92661618
N-[(4-chlorophenyl)methyl]-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53030615
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid (CID 18328724) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is O=C(O)C(CCC(=O)N1CCc2cc(F)ccc21)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
The InChIKey is UYJIWKYUHVHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O5S/c26-19-5-1-16(2-6-19)17-3-8-21(9-4-17)35(33,34)28-22(25(31)32)10-12-24(30)29-14-13-18-15-20(27)7-11-23(18)29/h1-9,11,15,22,28H,10,12-14H2,(H,31,32).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid has a molecular weight of 516.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 18328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).