N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide

C21H20BrClF3N3O2S2 — CID 134549614

IUPACN-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(N(CCO)S(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1
InChIInChI=1S/C21H20BrClF3N3O2S2/c1-20(2,3)16-10-12(6-7-27-16)19-28-14(11-32-19)13-4-5-15(17(22)18(13)23)29(8-9-30)33(31)21(24,25)26/h4-7,10-11,30H,8-9H2,1-3H3
InChIKeyDTNAVUDNTOMXLP-UHFFFAOYSA-N
MW582.90 g/mol
LogP6.57
Rot. Bonds6

About N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide

N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide (PubChem CID 134549614) has the molecular formula C21H20BrClF3N3O2S2 and a molecular weight of 582.90 g/mol. Its IUPAC name is N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide.

Molecular Properties

Compound NameN-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide
PubChem CID134549614
Molecular FormulaC21H20BrClF3N3O2S2
Molecular Weight582.90 g/mol
Exact Mass580.98
IUPAC NameN-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(N(CCO)S(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1
InChIInChI=1S/C21H20BrClF3N3O2S2/c1-20(2,3)16-10-12(6-7-27-16)19-28-14(11-32-19)13-4-5-15(17(22)18(13)23)29(8-9-30)33(31)21(24,25)26/h4-7,10-11,30H,8-9H2,1-3H3
InChIKeyDTNAVUDNTOMXLP-UHFFFAOYSA-N
XLogP6.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-bromo-2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(2-tert-butyl-4-pyridinyl)-1,3-thiazole
CID 147827394
5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol
CID 153092198
4-(2,3-dichloro-4-ethylsulfonylphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 1480810
4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 157469241
N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-N',N'-diethylethane-1,2-diamine
CID 145149587
4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
CID 159150920
N-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoro-N-[2-(2-oxopyrrolidin-3-yl)ethyl]methanesulfonamide
CID 141458014
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706
1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
CID 134549658
N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 134549644
2-methyl-N-[(1R)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]propane-2-sulfinamide
CID 166760977
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide?
The IUPAC name of N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide (CID 134549614) is N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide.
What is the SMILES notation for N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide?
The canonical SMILES for N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide is CC(C)(C)c1cc(-c2nc(-c3ccc(N(CCO)S(=O)C(F)(F)F)c(Br)c3Cl)cs2)ccn1.
What is the InChIKey of N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide?
The InChIKey is DTNAVUDNTOMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClF3N3O2S2/c1-20(2,3)16-10-12(6-7-27-16)19-28-14(11-32-19)13-4-5-15(17(22)18(13)23)29(8-9-30)33(31)21(24,25)26/h4-7,10-11,30H,8-9H2,1-3H3.
What are the key properties of N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide?
N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide has a molecular weight of 582.90 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-3-chlorophenyl]-1,1,1-trifluoro-N-(2-hydroxyethyl)methanesulfinamide is sourced from PubChem (CID 134549614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).