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

C25H23F3N4O4S2 — CID 127034191

IUPAC(2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C25H23F3N4O4S2/c1-3-16-13-22(18-6-5-17(14-23(18)35-16)38(33,34)31-24-29-10-11-37-24)36-21-7-4-15(25(26,27)28)12-19(21)20-8-9-30-32(20)2/h4-12,14,16,22H,3,13H2,1-2H3,(H,29,31)/t16-,22-/m1/s1
InChIKeyRBKFFAHEKFRLAT-OPAMFIHVSA-N
MW564.61 g/mol
LogP6.04
Rot. Bonds7

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

(2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 127034191) has the molecular formula C25H23F3N4O4S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-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(2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID127034191
Molecular FormulaC25H23F3N4O4S2
Molecular Weight564.61 g/mol
Exact Mass564.11
IUPAC Name(2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C25H23F3N4O4S2/c1-3-16-13-22(18-6-5-17(14-23(18)35-16)38(33,34)31-24-29-10-11-37-24)36-21-7-4-15(25(26,27)28)12-19(21)20-8-9-30-32(20)2/h4-12,14,16,22H,3,13H2,1-2H3,(H,29,31)/t16-,22-/m1/s1
InChIKeyRBKFFAHEKFRLAT-OPAMFIHVSA-N
XLogP6.04
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-ethyl-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 (2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 127034191) is (2R,4R)-2-ethyl-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 (2R,4R)-2-ethyl-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 (2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is CC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of (2R,4R)-2-ethyl-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 RBKFFAHEKFRLAT-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H23F3N4O4S2/c1-3-16-13-22(18-6-5-17(14-23(18)35-16)38(33,34)31-24-29-10-11-37-24)36-21-7-4-15(25(26,27)28)12-19(21)20-8-9-30-32(20)2/h4-12,14,16,22H,3,13H2,1-2H3,(H,29,31)/t16-,22-/m1/s1.
What are the key properties of (2R,4R)-2-ethyl-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(2R,4R)-2-ethyl-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 564.61 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-ethyl-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 127034191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).