(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide

C19H17ClF5N3O2S — CID 58920055

IUPAC(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H17ClF5N3O2S/c1-17(2,3)31(29)28-18(10-26,15-5-4-12(20)9-27-15)11-6-13(21)8-14(7-11)30-19(24,25)16(22)23/h4-9,16,28H,1-3H3/t18?,31-/m0/s1
InChIKeyAQVQWMPMBYJDRT-XNNVMCABSA-N
MW481.87 g/mol
LogP4.93
Rot. Bonds7

About (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 58920055) has the molecular formula C19H17ClF5N3O2S and a molecular weight of 481.87 g/mol. Its IUPAC name is (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID58920055
Molecular FormulaC19H17ClF5N3O2S
Molecular Weight481.87 g/mol
Exact Mass481.07
IUPAC Name(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(C#N)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C19H17ClF5N3O2S/c1-17(2,3)31(29)28-18(10-26,15-5-4-12(20)9-27-15)11-6-13(21)8-14(7-11)30-19(24,25)16(22)23/h4-9,16,28H,1-3H3/t18?,31-/m0/s1
InChIKeyAQVQWMPMBYJDRT-XNNVMCABSA-N
XLogP4.93
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]-2-methylpropane-2-sulfinamide
CID 59459009
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate
CID 58920929
3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid
CID 58920525
2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile
CID 59192646
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 58921717
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-propan-2-ylurea
CID 58920795
(R)-N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-methylpropane-2-sulfinamide
CID 59458986
2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58920343
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine
CID 59134610
1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59192723
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921288
(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
CID 58920232

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 58920055) is (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(C#N)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AQVQWMPMBYJDRT-XNNVMCABSA-N. The full InChI is InChI=1S/C19H17ClF5N3O2S/c1-17(2,3)31(29)28-18(10-26,15-5-4-12(20)9-27-15)11-6-13(21)8-14(7-11)30-19(24,25)16(22)23/h4-9,16,28H,1-3H3/t18?,31-/m0/s1.
What are the key properties of (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 481.87 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(5-chloro-2-pyridinyl)-cyano-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58920055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).