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

C24H19F3N4O3S2 — CID 126650485

IUPAC(4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cs1
InChIInChI=1S/C24H19F3N4O3S2/c1-14-30-21(12-35-14)20-10-15(24(25,26)27)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)36(32,33)31-23-6-8-28-13-29-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,28,29,31)/t18-/m0/s1
InChIKeyIZFQZYCRTGYBPH-SFHVURJKSA-N
MW532.57 g/mol
LogP5.64
Rot. Bonds5

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

(4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126650485) has the molecular formula C24H19F3N4O3S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126650485
Molecular FormulaC24H19F3N4O3S2
Molecular Weight532.57 g/mol
Exact Mass532.09
IUPAC Name(4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cs1
InChIInChI=1S/C24H19F3N4O3S2/c1-14-30-21(12-35-14)20-10-15(24(25,26)27)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)36(32,33)31-23-6-8-28-13-29-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,28,29,31)/t18-/m0/s1
InChIKeyIZFQZYCRTGYBPH-SFHVURJKSA-N
XLogP5.64
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126650485) is (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is Cc1nc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cs1.
What is the InChIKey of (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is IZFQZYCRTGYBPH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19F3N4O3S2/c1-14-30-21(12-35-14)20-10-15(24(25,26)27)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)36(32,33)31-23-6-8-28-13-29-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,28,29,31)/t18-/m0/s1.
What are the key properties of (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 532.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126650485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).