2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

C29H27F4N3O3S2 — CID 142721562

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H27F4N3O3S2/c30-21-5-8-23(9-6-21)41(38,39)36-25-10-3-19(27(37)35-17-22-7-4-20(16-34-22)29(31,32)33)15-24(25)28(11-13-40-14-12-28)26(36)18-1-2-18/h3-10,15-16,18,26H,1-2,11-14,17H2,(H,35,37)
InChIKeyXBHDXQIQZWVYGX-UHFFFAOYSA-N
MW605.68 g/mol
LogP5.92
Rot. Bonds6

About 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 142721562) has the molecular formula C29H27F4N3O3S2 and a molecular weight of 605.68 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID142721562
Molecular FormulaC29H27F4N3O3S2
Molecular Weight605.68 g/mol
Exact Mass605.14
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H27F4N3O3S2/c30-21-5-8-23(9-6-21)41(38,39)36-25-10-3-19(27(37)35-17-22-7-4-20(16-34-22)29(31,32)33)15-24(25)28(11-13-40-14-12-28)26(36)18-1-2-18/h3-10,15-16,18,26H,1-2,11-14,17H2,(H,35,37)
InChIKeyXBHDXQIQZWVYGX-UHFFFAOYSA-N
XLogP5.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopentylmethyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721559
2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721553
2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112879
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113139
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
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
CID 118113072
2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71665933
1'-acetyl-2-cyclopropyl-N-[[2-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 154358302
1-(4-fluorophenyl)sulfonyl-2-methyl-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-oxane]-5-carboxamide
CID 71666225
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
1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 142721562) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is XBHDXQIQZWVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3S2/c30-21-5-8-23(9-6-21)41(38,39)36-25-10-3-19(27(37)35-17-22-7-4-20(16-34-22)29(31,32)33)15-24(25)28(11-13-40-14-12-28)26(36)18-1-2-18/h3-10,15-16,18,26H,1-2,11-14,17H2,(H,35,37).
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 605.68 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 142721562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).