2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

C24H21F3N4O4S2 — CID 118418272

IUPAC2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(Oc2ccc(C(F)(F)F)cc2-n2cccn2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C24H21F3N4O4S2/c1-23(2)14-21(34-19-7-4-15(24(25,26)27)12-18(19)31-10-3-8-29-31)17-6-5-16(13-20(17)35-23)37(32,33)30-22-28-9-11-36-22/h3-13,21H,14H2,1-2H3,(H,28,30)
InChIKeyHKQDNXIRWQEFIB-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.83
Rot. Bonds6

About 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 118418272) has the molecular formula C24H21F3N4O4S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID118418272
Molecular FormulaC24H21F3N4O4S2
Molecular Weight550.58 g/mol
Exact Mass550.10
IUPAC Name2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(Oc2ccc(C(F)(F)F)cc2-n2cccn2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C24H21F3N4O4S2/c1-23(2)14-21(34-19-7-4-15(24(25,26)27)12-18(19)31-10-3-8-29-31)17-6-5-16(13-20(17)35-23)37(32,33)30-22-28-9-11-36-22/h3-13,21H,14H2,1-2H3,(H,28,30)
InChIKeyHKQDNXIRWQEFIB-UHFFFAOYSA-N
XLogP5.83
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The IUPAC name of 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (CID 118418272) is 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The canonical SMILES for 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(Oc2ccc(C(F)(F)F)cc2-n2cccn2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is HKQDNXIRWQEFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S2/c1-23(2)14-21(34-19-7-4-15(24(25,26)27)12-18(19)31-10-3-8-29-31)17-6-5-16(13-20(17)35-23)37(32,33)30-22-28-9-11-36-22/h3-13,21H,14H2,1-2H3,(H,28,30).
What are the key properties of 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 550.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 118418272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).