3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C18H14ClF3N2O3S2 — CID 11719598

IUPAC3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C18H14ClF3N2O3S2/c1-10-13(19)6-3-7-15(10)29(26,27)24-17-23-14(9-28-17)16(25)11-4-2-5-12(8-11)18(20,21)22/h2-9,16,25H,1H3,(H,23,24)
InChIKeyGMUUUFPPHQCLTQ-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.01
Rot. Bonds5

About 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11719598) has the molecular formula C18H14ClF3N2O3S2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11719598
Molecular FormulaC18H14ClF3N2O3S2
Molecular Weight462.90 g/mol
Exact Mass462.01
IUPAC Name3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C18H14ClF3N2O3S2/c1-10-13(19)6-3-7-15(10)29(26,27)24-17-23-14(9-28-17)16(25)11-4-2-5-12(8-11)18(20,21)22/h2-9,16,25H,1H3,(H,23,24)
InChIKeyGMUUUFPPHQCLTQ-UHFFFAOYSA-N
XLogP5.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11719598) is 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is GMUUUFPPHQCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S2/c1-10-13(19)6-3-7-15(10)29(26,27)24-17-23-14(9-28-17)16(25)11-4-2-5-12(8-11)18(20,21)22/h2-9,16,25H,1H3,(H,23,24).
What are the key properties of 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 462.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11719598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).