2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

C25H25F3N4O3S2 — CID 118418225

IUPAC2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1
InChIInChI=1S/C25H25F3N4O3S2/c1-24(2)13-21(18-5-3-16(25(26,27)28)11-20(18)15-7-9-29-10-8-15)19-6-4-17(12-22(19)35-24)37(33,34)32-23-30-14-31-36-23/h3-7,11-12,14,21,29H,8-10,13H2,1-2H3,(H,30,31,32)
InChIKeyMDJUSPMHOFFRAY-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.43
Rot. Bonds5

About 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 118418225) has the molecular formula C25H25F3N4O3S2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID118418225
Molecular FormulaC25H25F3N4O3S2
Molecular Weight550.63 g/mol
Exact Mass550.13
IUPAC Name2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1
InChIInChI=1S/C25H25F3N4O3S2/c1-24(2)13-21(18-5-3-16(25(26,27)28)11-20(18)15-7-9-29-10-8-15)19-6-4-17(12-22(19)35-24)37(33,34)32-23-30-14-31-36-23/h3-7,11-12,14,21,29H,8-10,13H2,1-2H3,(H,30,31,32)
InChIKeyMDJUSPMHOFFRAY-UHFFFAOYSA-N
XLogP5.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide with MolForge

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Related Compounds

CID 135284025
CID 135284025
(4S)-4-[(2R,4S)-2-phenyl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284349
2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559034
2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719925
2,5-difluoro-4-((trans-3-(4-fluorophenyl)piperidin-4-yl)methoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89556066
4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 118418195
5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
CID 71585928
US9630929, Example 82
CID 117625324
US9630929, Example 100
CID 117625360
US9630929, Example 107
CID 117625379
2,5-difluoro-4-[[(3S,4S)-3-(4-fluorophenyl)piperidin-4-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558576
2,5-difluoro-4-[[(3R,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559187

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?
The IUPAC name of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (CID 118418225) is 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?
The canonical SMILES for 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1.
What is the InChIKey of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is MDJUSPMHOFFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S2/c1-24(2)13-21(18-5-3-16(25(26,27)28)11-20(18)15-7-9-29-10-8-15)19-6-4-17(12-22(19)35-24)37(33,34)32-23-30-14-31-36-23/h3-7,11-12,14,21,29H,8-10,13H2,1-2H3,(H,30,31,32).
What are the key properties of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?
2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 550.63 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 118418225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).