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

C26H26F3N3O3S2 — CID 118418152

IUPAC2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C26H26F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-7,11-14,22,30H,8-10,15H2,1-2H3,(H,31,32)
InChIKeyAXXWOGFDUUBRJX-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.03
Rot. Bonds5

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

2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 118418152) has the molecular formula C26H26F3N3O3S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID118418152
Molecular FormulaC26H26F3N3O3S2
Molecular Weight549.64 g/mol
Exact Mass549.14
IUPAC Name2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C26H26F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-7,11-14,22,30H,8-10,15H2,1-2H3,(H,31,32)
InChIKeyAXXWOGFDUUBRJX-UHFFFAOYSA-N
XLogP6.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (CID 118418152) is 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2=CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is AXXWOGFDUUBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-7,11-14,22,30H,8-10,15H2,1-2H3,(H,31,32).
What are the key properties of 2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
2,2-dimethyl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 549.64 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 118418152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).