(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

C23H18F3N3O4S3 — CID 129115202

IUPAC(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
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cs1
InChIInChI=1S/C23H18F3N3O4S3/c1-13-28-18(12-35-13)17-10-14(23(24,25)26)2-5-19(17)33-20-6-8-32-21-11-15(3-4-16(20)21)36(30,31)29-22-27-7-9-34-22/h2-5,7,9-12,20H,6,8H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyJRNQUQKLBLJFMC-HXUWFJFHSA-N
MW553.61 g/mol
LogP6.30
Rot. Bonds6

About (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

(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 (PubChem CID 129115202) has the molecular formula C23H18F3N3O4S3 and a molecular weight of 553.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129115202
Molecular FormulaC23H18F3N3O4S3
Molecular Weight553.61 g/mol
Exact Mass553.04
IUPAC Name(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
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cs1
InChIInChI=1S/C23H18F3N3O4S3/c1-13-28-18(12-35-13)17-10-14(23(24,25)26)2-5-19(17)33-20-6-8-32-21-11-15(3-4-16(20)21)36(30,31)29-22-27-7-9-34-22/h2-5,7,9-12,20H,6,8H2,1H3,(H,27,29)/t20-/m1/s1
InChIKeyJRNQUQKLBLJFMC-HXUWFJFHSA-N
XLogP6.30
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 56.30
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-methyl-1,3-thiazol-4-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-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 129115202) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cs1.
What is the InChIKey of (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?
The InChIKey is JRNQUQKLBLJFMC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3N3O4S3/c1-13-28-18(12-35-13)17-10-14(23(24,25)26)2-5-19(17)33-20-6-8-32-21-11-15(3-4-16(20)21)36(30,31)29-22-27-7-9-34-22/h2-5,7,9-12,20H,6,8H2,1H3,(H,27,29)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.61 g/mol, XLogP of 6.30, 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-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 129115202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).