N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide

C22H22ClF4N3OS2 — CID 69123913

IUPACN-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1csc(C(CNS(=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C22H22ClF4N3OS2/c1-13-11-32-19(30-13)21(12-29-33(31)20(2,3)4,18-6-5-16(23)10-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-11,29H,12H2,1-4H3
InChIKeyKNZBEVVKQJUNQH-UHFFFAOYSA-N
MW520.02 g/mol
LogP6.04
Rot. Bonds6

About N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide

N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 69123913) has the molecular formula C22H22ClF4N3OS2 and a molecular weight of 520.02 g/mol. Its IUPAC name is N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID69123913
Molecular FormulaC22H22ClF4N3OS2
Molecular Weight520.02 g/mol
Exact Mass519.08
IUPAC NameN-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1csc(C(CNS(=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C22H22ClF4N3OS2/c1-13-11-32-19(30-13)21(12-29-33(31)20(2,3)4,18-6-5-16(23)10-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-11,29H,12H2,1-4H3
InChIKeyKNZBEVVKQJUNQH-UHFFFAOYSA-N
XLogP6.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 69123913) is N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide is Cc1csc(C(CNS(=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1.
What is the InChIKey of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KNZBEVVKQJUNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N3OS2/c1-13-11-32-19(30-13)21(12-29-33(31)20(2,3)4,18-6-5-16(23)10-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-11,29H,12H2,1-4H3.
What are the key properties of N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 520.02 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 69123913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).