6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide

C30H37F3N2O3S — CID 91321254

IUPAC6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide
SMILESCCC(CC(=C(C(C)=O)c1cc(F)c(C)cc1C)c1ccc(S(=O)(=O)NC2(C(F)F)CC2)cn1)C1CCCC1
InChIInChI=1S/C30H37F3N2O3S/c1-5-21(22-8-6-7-9-22)15-25(28(20(4)36)24-16-26(31)19(3)14-18(24)2)27-11-10-23(17-34-27)39(37,38)35-30(12-13-30)29(32)33/h10-11,14,16-17,21-22,29,35H,5-9,12-13,15H2,1-4H3
InChIKeyNDFMRXYWFWUDKI-UHFFFAOYSA-N
MW562.70 g/mol
LogP7.02
Rot. Bonds11

About 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide

6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide (PubChem CID 91321254) has the molecular formula C30H37F3N2O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide
PubChem CID91321254
Molecular FormulaC30H37F3N2O3S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Name6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide
SMILESCCC(CC(=C(C(C)=O)c1cc(F)c(C)cc1C)c1ccc(S(=O)(=O)NC2(C(F)F)CC2)cn1)C1CCCC1
InChIInChI=1S/C30H37F3N2O3S/c1-5-21(22-8-6-7-9-22)15-25(28(20(4)36)24-16-26(31)19(3)14-18(24)2)27-11-10-23(17-34-27)39(37,38)35-30(12-13-30)29(32)33/h10-11,14,16-17,21-22,29,35H,5-9,12-13,15H2,1-4H3
InChIKeyNDFMRXYWFWUDKI-UHFFFAOYSA-N
XLogP7.02
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluorophenyl)-N-pyridin-3-ylsulfonylcyclopropane-1-carboxamide
CID 71988378
2-(4-propan-2-ylphenyl)-N-pyridin-3-ylsulfonylcyclopropane-1-carboxamide
CID 72002280
N-pyridin-3-ylsulfonyl-2,4-bis(trifluoromethyl)benzamide
CID 24998164
1-[2-Fluoro-3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]ethanone
CID 66974707
6-Cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 68529914
2-(2-Fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
CID 70232461
1-[4-Cyclopropyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,2a,3,7b-tetrahydroindeno[1,2-b]azet-2-yl]propan-2-one
CID 70234516
(1S)-6-cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 70835300
N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide
CID 70913702
N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 71167123
N-[3-(5-oxohexan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 71168039
4-Cyclopentyl-2-(4-ethyl-5-fluoro-2-methylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]-2-pyridinyl]hex-2-enamide
CID 90928728

Frequently Asked Questions

What is the IUPAC name of 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide (CID 91321254) is 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide is CCC(CC(=C(C(C)=O)c1cc(F)c(C)cc1C)c1ccc(S(=O)(=O)NC2(C(F)F)CC2)cn1)C1CCCC1.
What is the InChIKey of 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
The InChIKey is NDFMRXYWFWUDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O3S/c1-5-21(22-8-6-7-9-22)15-25(28(20(4)36)24-16-26(31)19(3)14-18(24)2)27-11-10-23(17-34-27)39(37,38)35-30(12-13-30)29(32)33/h10-11,14,16-17,21-22,29,35H,5-9,12-13,15H2,1-4H3.
What are the key properties of 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide?
6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide has a molecular weight of 562.70 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide is sourced from PubChem (CID 91321254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).