2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

C30H29F3N2O5S2 — CID 71665933

IUPAC2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccccc1C(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F3N2O5S2/c31-22-8-10-23(11-9-22)42(39,40)35-26-12-7-20(29(36)34-18-21-3-1-2-4-24(21)28(32)33)17-25(26)30(27(35)19-5-6-19)13-15-41(37,38)16-14-30/h1-4,7-12,17,19,27-28H,5-6,13-16,18H2,(H,34,36)
InChIKeyVIBUNGIKZVCUIZ-UHFFFAOYSA-N
MW618.70 g/mol
LogP5.13
Rot. Bonds7

About 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71665933) has the molecular formula C30H29F3N2O5S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID71665933
Molecular FormulaC30H29F3N2O5S2
Molecular Weight618.70 g/mol
Exact Mass618.15
IUPAC Name2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccccc1C(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H29F3N2O5S2/c31-22-8-10-23(11-9-22)42(39,40)35-26-12-7-20(29(36)34-18-21-3-1-2-4-24(21)28(32)33)17-25(26)30(27(35)19-5-6-19)13-15-41(37,38)16-14-30/h1-4,7-12,17,19,27-28H,5-6,13-16,18H2,(H,34,36)
InChIKeyVIBUNGIKZVCUIZ-UHFFFAOYSA-N
XLogP5.13
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 154467164
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113139
ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
CID 118179223
(2R)-5-bromo-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane] 1',1'-dioxide
CID 118877180
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681
N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112879
N-[(3-chloro-2-pyridinyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)spiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179256
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721562

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71665933) is 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ccccc1C(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is VIBUNGIKZVCUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S2/c31-22-8-10-23(11-9-22)42(39,40)35-26-12-7-20(29(36)34-18-21-3-1-2-4-24(21)28(32)33)17-25(26)30(27(35)19-5-6-19)13-15-41(37,38)16-14-30/h1-4,7-12,17,19,27-28H,5-6,13-16,18H2,(H,34,36).
What are the key properties of 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 618.70 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71665933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).