2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide

C19H18F2N2O3S — CID 24647229

IUPAC2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccnc1SC(F)F
InChIInChI=1S/C19H18F2N2O3S/c20-18(21)27-17-13(5-4-10-22-17)16(24)23-12-6-7-14-15(11-12)26-19(25-14)8-2-1-3-9-19/h4-7,10-11,18H,1-3,8-9H2,(H,23,24)
InChIKeyMVFASDRGXCOJOE-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.08
Rot. Bonds4

About 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide (PubChem CID 24647229) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
PubChem CID24647229
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccnc1SC(F)F
InChIInChI=1S/C19H18F2N2O3S/c20-18(21)27-17-13(5-4-10-22-17)16(24)23-12-6-7-14-15(11-12)26-19(25-14)8-2-1-3-9-19/h4-7,10-11,18H,1-3,8-9H2,(H,23,24)
InChIKeyMVFASDRGXCOJOE-UHFFFAOYSA-N
XLogP5.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
2-(2-methoxyethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 55997077
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
CID 111428733
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280414
2-(difluoromethylsulfanyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]pyridine-3-carboxamide
CID 18165140
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
2,3-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293162

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide (CID 24647229) is 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccnc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide?
The InChIKey is MVFASDRGXCOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c20-18(21)27-17-13(5-4-10-22-17)16(24)23-12-6-7-14-15(11-12)26-19(25-14)8-2-1-3-9-19/h4-7,10-11,18H,1-3,8-9H2,(H,23,24).
What are the key properties of 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 24647229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).