4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H20F3N5O4S2 — CID 118418227

IUPAC4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-n1cc(C2CC2)nn1
InChIInChI=1S/C24H20F3N5O4S2/c25-24(26,27)15-3-6-21(19(11-15)32-13-18(29-31-32)14-1-2-14)36-20-7-9-35-22-12-16(4-5-17(20)22)38(33,34)30-23-28-8-10-37-23/h3-6,8,10-14,20H,1-2,7,9H2,(H,28,30)
InChIKeyQIBYDJKTQAVPJR-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.32
Rot. Bonds7

About 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 118418227) has the molecular formula C24H20F3N5O4S2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID118418227
Molecular FormulaC24H20F3N5O4S2
Molecular Weight563.58 g/mol
Exact Mass563.09
IUPAC Name4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-n1cc(C2CC2)nn1
InChIInChI=1S/C24H20F3N5O4S2/c25-24(26,27)15-3-6-21(19(11-15)32-13-18(29-31-32)14-1-2-14)36-20-7-9-35-22-12-16(4-5-17(20)22)38(33,34)30-23-28-8-10-37-23/h3-6,8,10-14,20H,1-2,7,9H2,(H,28,30)
InChIKeyQIBYDJKTQAVPJR-UHFFFAOYSA-N
XLogP5.32
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 118418223
4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129141474
(4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129115202
4-[2-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129115210
2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 118418272
(5R)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;(5S)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 158881510
4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 123926444
[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium
CID 144937233
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668959
4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650172
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133019

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 118418227) is 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2Oc1ccc(C(F)(F)F)cc1-n1cc(C2CC2)nn1.
What is the InChIKey of 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is QIBYDJKTQAVPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S2/c25-24(26,27)15-3-6-21(19(11-15)32-13-18(29-31-32)14-1-2-14)36-20-7-9-35-22-12-16(4-5-17(20)22)38(33,34)30-23-28-8-10-37-23/h3-6,8,10-14,20H,1-2,7,9H2,(H,28,30).
What are the key properties of 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 563.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 118418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).