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

C23H19F3N4O4S2 — CID 118418380

IUPAC(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1O[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C23H19F3N4O4S2/c1-30-18(6-8-28-30)17-12-14(23(24,25)26)2-5-19(17)34-20-7-10-33-21-13-15(3-4-16(20)21)36(31,32)29-22-27-9-11-35-22/h2-6,8-9,11-13,20H,7,10H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyODGJROVGEWFAHJ-HXUWFJFHSA-N
MW536.56 g/mol
LogP5.27
Rot. Bonds6

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

(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 118418380) has the molecular formula C23H19F3N4O4S2 and a molecular weight of 536.56 g/mol. Its IUPAC name is (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID118418380
Molecular FormulaC23H19F3N4O4S2
Molecular Weight536.56 g/mol
Exact Mass536.08
IUPAC Name(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1O[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIInChI=1S/C23H19F3N4O4S2/c1-30-18(6-8-28-30)17-12-14(23(24,25)26)2-5-19(17)34-20-7-10-33-21-13-15(3-4-16(20)21)36(31,32)29-22-27-9-11-35-22/h2-6,8-9,11-13,20H,7,10H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyODGJROVGEWFAHJ-HXUWFJFHSA-N
XLogP5.27
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 118418380) is (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1O[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21.
What is the InChIKey of (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is ODGJROVGEWFAHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19F3N4O4S2/c1-30-18(6-8-28-30)17-12-14(23(24,25)26)2-5-19(17)34-20-7-10-33-21-13-15(3-4-16(20)21)36(31,32)29-22-27-9-11-35-22/h2-6,8-9,11-13,20H,7,10H2,1H3,(H,27,29)/t20-/m1/s1.
What are the key properties of (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 536.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 118418380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).