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;hydrochloride

C23H22ClF3N4O3S2 — CID 118418194

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;hydrochloride
SMILESCl.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C23H21F3N4O3S2.ClH/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);1H
InChIKeyXAYBZPMMVGIJSL-UHFFFAOYSA-N
MW559.04 g/mol
LogP5.07
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;hydrochloride

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;hydrochloride (PubChem CID 118418194) has the molecular formula C23H22ClF3N4O3S2 and a molecular weight of 559.04 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;hydrochloride.

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;hydrochloride
PubChem CID118418194
Molecular FormulaC23H22ClF3N4O3S2
Molecular Weight559.04 g/mol
Exact Mass558.08
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;hydrochloride
SMILESCl.O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C23H21F3N4O3S2.ClH/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);1H
InChIKeyXAYBZPMMVGIJSL-UHFFFAOYSA-N
XLogP5.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 118418194) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XAYBZPMMVGIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S2.ClH/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);1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 559.04 g/mol, XLogP of 5.07, 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;hydrochloride is sourced from PubChem (CID 118418194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).