(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H17F4N3O4S2 — CID 127034190

IUPAC(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C24H17F4N3O4S2/c25-15-2-5-19(30-13-15)18-11-14(24(26,27)28)1-6-20(18)35-21-7-9-34-22-12-16(3-4-17(21)22)37(32,33)31-23-29-8-10-36-23/h1-6,8,10-13,21H,7,9H2,(H,29,31)/t21-/m1/s1
InChIKeyHIWLPNGXXFNDGE-OAQYLSRUSA-N
MW551.54 g/mol
LogP6.07
Rot. Bonds6

About (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 127034190) has the molecular formula C24H17F4N3O4S2 and a molecular weight of 551.54 g/mol. Its IUPAC name is (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID127034190
Molecular FormulaC24H17F4N3O4S2
Molecular Weight551.54 g/mol
Exact Mass551.06
IUPAC Name(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIInChI=1S/C24H17F4N3O4S2/c25-15-2-5-19(30-13-15)18-11-14(24(26,27)28)1-6-20(18)35-21-7-9-34-22-12-16(3-4-17(21)22)37(32,33)31-23-29-8-10-36-23/h1-6,8,10-13,21H,7,9H2,(H,29,31)/t21-/m1/s1
InChIKeyHIWLPNGXXFNDGE-OAQYLSRUSA-N
XLogP6.07
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 127034190) is (4R)-4-[2-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1-c1ccc(F)cn1.
What is the InChIKey of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is HIWLPNGXXFNDGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H17F4N3O4S2/c25-15-2-5-19(30-13-15)18-11-14(24(26,27)28)1-6-20(18)35-21-7-9-34-22-12-16(3-4-17(21)22)37(32,33)31-23-29-8-10-36-23/h1-6,8,10-13,21H,7,9H2,(H,29,31)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 551.54 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 127034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).