methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate

C16H18F3NO4S — CID 7298626

IUPACmethyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18F3NO4S/c1-11-9-15(14(21)24-3,16(17,18)19)20(10-12(11)2)25(22,23)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3/t15-/m0/s1
InChIKeyDXWBNFRYRMBPHV-HNNXBMFYSA-N
MW377.38 g/mol
LogP2.89
Rot. Bonds3

About methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate

methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate (PubChem CID 7298626) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate
PubChem CID7298626
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Namemethyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18F3NO4S/c1-11-9-15(14(21)24-3,16(17,18)19)20(10-12(11)2)25(22,23)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3/t15-/m0/s1
InChIKeyDXWBNFRYRMBPHV-HNNXBMFYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanone
CID 101256658
4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate
CID 15487687
methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134924374
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
methyl 3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 4920699
methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
CID 134995463
methyl 2-tert-butyl-7-methyl-6-(trifluoromethyl)-5,8-dihydro-1,7-naphthyridine-6-carboxylate
CID 71505453
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
methyl 3,3-diphenyl-2-(trifluoromethyl)thiirane-2-carboxylate
CID 134927987
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate?
The IUPAC name of methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate (CID 7298626) is methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate is COC(=O)[C@]1(C(F)(F)F)CC(C)=C(C)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate?
The InChIKey is DXWBNFRYRMBPHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-11-9-15(14(21)24-3,16(17,18)19)20(10-12(11)2)25(22,23)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate?
methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-1-(benzenesulfonyl)-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydropyridine-6-carboxylate is sourced from PubChem (CID 7298626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).