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

C30H30N2O8S2 — CID 71667545

IUPAC3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIInChI=1S/C30H30N2O8S2/c1-40-23-6-3-7-24(18-23)42(38,39)32-26-11-10-20(28(33)31-22-5-2-4-21(16-22)29(34)35)17-25(26)30(27(32)19-8-9-19)12-14-41(36,37)15-13-30/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H,34,35)
InChIKeyKEMSMBUZARHDDT-UHFFFAOYSA-N
MW610.71 g/mol
LogP4.08
Rot. Bonds7

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

3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid (PubChem CID 71667545) has the molecular formula C30H30N2O8S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
PubChem CID71667545
Molecular FormulaC30H30N2O8S2
Molecular Weight610.71 g/mol
Exact Mass610.14
IUPAC Name3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
SMILESCOc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIInChI=1S/C30H30N2O8S2/c1-40-23-6-3-7-24(18-23)42(38,39)32-26-11-10-20(28(33)31-22-5-2-4-21(16-22)29(34)35)17-25(26)30(27(32)19-8-9-19)12-14-41(36,37)15-13-30/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H,34,35)
InChIKeyKEMSMBUZARHDDT-UHFFFAOYSA-N
XLogP4.08
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721545
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681
2-cyclopropyl-1-(3-methoxycarbonylphenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 118113067
3-[[2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carbonyl]amino]-2-methylbenzoic acid
CID 118113379
2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-N-(1,3-oxazol-2-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113021
2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666392
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275804
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721553
3-[1'-acetyl-5-(cyclohexanecarbonylamino)-2-cyclopropylspiro[2H-indole-3,4'-piperidine]-1-yl]sulfonylbenzamide
CID 118167702

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid (CID 71667545) is 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid is COc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1.
What is the InChIKey of 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
The InChIKey is KEMSMBUZARHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8S2/c1-40-23-6-3-7-24(18-23)42(38,39)32-26-11-10-20(28(33)31-22-5-2-4-21(16-22)29(34)35)17-25(26)30(27(32)19-8-9-19)12-14-41(36,37)15-13-30/h2-7,10-11,16-19,27H,8-9,12-15H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid?
3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid has a molecular weight of 610.71 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71667545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).