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

C22H22ClF4N3OS2 — CID 58920827

IUPAC(S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1csc(C[C@](N[S@@](=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C22H22ClF4N3OS2/c1-13-12-32-19(29-13)10-21(30-33(31)20(2,3)4,18-6-5-16(23)11-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-9,11-12,30H,10H2,1-4H3/t21-,33-/m0/s1
InChIKeyKUOJTPPALYDXID-VTLMBFNKSA-N
MW520.02 g/mol
LogP6.20
Rot. Bonds6

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

(S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 58920827) has the molecular formula C22H22ClF4N3OS2 and a molecular weight of 520.02 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID58920827
Molecular FormulaC22H22ClF4N3OS2
Molecular Weight520.02 g/mol
Exact Mass519.08
IUPAC Name(S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1csc(C[C@](N[S@@](=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C22H22ClF4N3OS2/c1-13-12-32-19(29-13)10-21(30-33(31)20(2,3)4,18-6-5-16(23)11-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-9,11-12,30H,10H2,1-4H3/t21-,33-/m0/s1
InChIKeyKUOJTPPALYDXID-VTLMBFNKSA-N
XLogP6.20
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 ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 58920827) is (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide is Cc1csc(C[C@](N[S@@](=O)C(C)(C)C)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1.
What is the InChIKey of (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KUOJTPPALYDXID-VTLMBFNKSA-N. The full InChI is InChI=1S/C22H22ClF4N3OS2/c1-13-12-32-19(29-13)10-21(30-33(31)20(2,3)4,18-6-5-16(23)11-28-18)14-7-15(22(25,26)27)9-17(24)8-14/h5-9,11-12,30H,10H2,1-4H3/t21-,33-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[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 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58920827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).