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

C23H21F3N4O3S2 — CID 118418195

IUPAC4-[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
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C23H21F3N4O3S2/c24-23(25,26)15-1-3-17(20(11-15)14-5-8-27-9-6-14)18-7-10-33-21-12-16(2-4-19(18)21)35(31,32)30-22-28-13-29-34-22/h1-5,11-13,18,27H,6-10H2,(H,28,29,30)
InChIKeyFWXQDOFFQWJCRO-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 118418195) has the molecular formula C23H21F3N4O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118418195
Molecular FormulaC23H21F3N4O3S2
Molecular Weight522.57 g/mol
Exact Mass522.10
IUPAC Name4-[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
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C23H21F3N4O3S2/c24-23(25,26)15-1-3-17(20(11-15)14-5-8-27-9-6-14)18-7-10-33-21-12-16(2-4-19(18)21)35(31,32)30-22-28-13-29-34-22/h1-5,11-13,18,27H,6-10H2,(H,28,29,30)
InChIKeyFWXQDOFFQWJCRO-UHFFFAOYSA-N
XLogP4.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-[[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558118
2,5-difluoro-4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558271
2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558274
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-4-phenylpiperidin-3-yl)methoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89556026
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-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 118418208
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
5-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
CID 71585928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1.
What is the InChIKey of 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?
The InChIKey is FWXQDOFFQWJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S2/c24-23(25,26)15-1-3-17(20(11-15)14-5-8-27-9-6-14)18-7-10-33-21-12-16(2-4-19(18)21)35(31,32)30-22-28-13-29-34-22/h1-5,11-13,18,27H,6-10H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 522.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118418195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).