3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid

C29H27FN2O7S2 — CID 71667544

IUPAC3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN2O7S2/c30-21-7-9-23(10-8-21)41(38,39)32-25-11-6-19(27(33)31-22-3-1-2-20(16-22)28(34)35)17-24(25)29(26(32)18-4-5-18)12-14-40(36,37)15-13-29/h1-3,6-11,16-18,26H,4-5,12-15H2,(H,31,33)(H,34,35)
InChIKeyPQAFYHMKPYBNNE-UHFFFAOYSA-N
MW598.67 g/mol
LogP4.21
Rot. Bonds6

About 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid

3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid (PubChem CID 71667544) has the molecular formula C29H27FN2O7S2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
PubChem CID71667544
Molecular FormulaC29H27FN2O7S2
Molecular Weight598.67 g/mol
Exact Mass598.12
IUPAC Name3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN2O7S2/c30-21-7-9-23(10-8-21)41(38,39)32-25-11-6-19(27(33)31-22-3-1-2-20(16-22)28(34)35)17-24(25)29(26(32)18-4-5-18)12-14-40(36,37)15-13-29/h1-3,6-11,16-18,26H,4-5,12-15H2,(H,31,33)(H,34,35)
InChIKeyPQAFYHMKPYBNNE-UHFFFAOYSA-N
XLogP4.21
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71665933
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]cyclohexanecarboxamide
CID 71666835
(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
CID 118877180
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 118113067
2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112879
1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid (CID 71667544) is 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C2(CCS(=O)(=O)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The InChIKey is PQAFYHMKPYBNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O7S2/c30-21-7-9-23(10-8-21)41(38,39)32-25-11-6-19(27(33)31-22-3-1-2-20(16-22)28(34)35)17-24(25)29(26(32)18-4-5-18)12-14-40(36,37)15-13-29/h1-3,6-11,16-18,26H,4-5,12-15H2,(H,31,33)(H,34,35).
What are the key properties of 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid has a molecular weight of 598.67 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71667544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).