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

C23H17F3N4O3S2 — CID 126668909

IUPAC(4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)14-1-3-16(19(11-14)22-28-8-10-34-22)17-6-9-33-20-12-15(2-4-18(17)20)35(31,32)30-21-5-7-27-13-29-21/h1-5,7-8,10-13,17H,6,9H2,(H,27,29,30)/t17-/m1/s1
InChIKeyOJCSIENXLFQIMD-QGZVFWFLSA-N
MW518.54 g/mol
LogP5.33
Rot. Bonds5

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

(4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668909) has the molecular formula C23H17F3N4O3S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668909
Molecular FormulaC23H17F3N4O3S2
Molecular Weight518.54 g/mol
Exact Mass518.07
IUPAC Name(4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)14-1-3-16(19(11-14)22-28-8-10-34-22)17-6-9-33-20-12-15(2-4-18(17)20)35(31,32)30-21-5-7-27-13-29-21/h1-5,7-8,10-13,17H,6,9H2,(H,27,29,30)/t17-/m1/s1
InChIKeyOJCSIENXLFQIMD-QGZVFWFLSA-N
XLogP5.33
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668909) is (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1.
What is the InChIKey of (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is OJCSIENXLFQIMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H17F3N4O3S2/c24-23(25,26)14-1-3-16(19(11-14)22-28-8-10-34-22)17-6-9-33-20-12-15(2-4-18(17)20)35(31,32)30-21-5-7-27-13-29-21/h1-5,7-8,10-13,17H,6,9H2,(H,27,29,30)/t17-/m1/s1.
What are the key properties of (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 518.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-pyrimidin-4-yl-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).