(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

C34H32Cl2F8N4O3S2 — CID 158457291

IUPAC(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.CC(C)(C)[S@](N)=O.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H15ClF4N2OS.C13H6ClF4NO.C4H11NOS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10;14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2,3)7(5)6/h4-9H,1-3H3;1-6H;5H2,1-3H3/t26-;;7-/m1.1/s1
InChIKeyHESOFUGMEAKISE-ZWIZSZSRSA-N
MW831.68 g/mol
LogP9.72
Rot. Bonds5

About (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (PubChem CID 158457291) has the molecular formula C34H32Cl2F8N4O3S2 and a molecular weight of 831.68 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
PubChem CID158457291
Molecular FormulaC34H32Cl2F8N4O3S2
Molecular Weight831.68 g/mol
Exact Mass830.12
IUPAC Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.CC(C)(C)[S@](N)=O.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C17H15ClF4N2OS.C13H6ClF4NO.C4H11NOS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10;14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2,3)7(5)6/h4-9H,1-3H3;1-6H;5H2,1-3H3/t26-;;7-/m1.1/s1
InChIKeyHESOFUGMEAKISE-ZWIZSZSRSA-N
XLogP9.72
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.68
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-Chloro-2-(pyridine-2-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 69184077
(3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-phenylbutan-1-one
CID 124024241
[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane
CID 142823150
(5-Chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane
CID 143473683
(5-Chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;2,2-dimethylpropane;ethane
CID 143474921
[2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 146751850
3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
CID 147132263
3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
CID 147554018
3-chloro-4-fluoro-N-[[6-[3-[3-(trifluoromethyl)-2-pyridinyl]propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
CID 148086379
2-[3-[(1S,10R)-8-amino-10-methyl-1-oxo-1lambda6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 148137731
2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1lambda6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 148137732
2-[3-(1-amino-5-fluoro-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 148352293

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (CID 158457291) is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.CC(C)(C)[S@](N)=O.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The InChIKey is HESOFUGMEAKISE-ZWIZSZSRSA-N. The full InChI is InChI=1S/C17H15ClF4N2OS.C13H6ClF4NO.C4H11NOS/c1-16(2,3)26(25)24-15(14-5-4-12(18)9-23-14)10-6-11(17(20,21)22)8-13(19)7-10;14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2,3)7(5)6/h4-9H,1-3H3;1-6H;5H2,1-3H3/t26-;;7-/m1.1/s1.
What are the key properties of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide has a molecular weight of 831.68 g/mol, XLogP of 9.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;(R)-N-[(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 158457291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).