(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline

C24H21NO2S — CID 177492850

IUPAC(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
SMILESC#C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H21NO2S/c1-3-21-22-11-7-8-12-24(22)25(17-23(21)19-9-5-4-6-10-19)28(26,27)20-15-13-18(2)14-16-20/h1,4-16,21,23H,17H2,2H3/t21-,23+/m1/s1
InChIKeyGVRWFOYTABLHIB-GGAORHGYSA-N
MW387.50 g/mol
LogP4.70
Rot. Bonds3

About (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline

(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline (PubChem CID 177492850) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
PubChem CID177492850
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC Name(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
SMILESC#C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H21NO2S/c1-3-21-22-11-7-8-12-24(22)25(17-23(21)19-9-5-4-6-10-19)28(26,27)20-15-13-18(2)14-16-20/h1,4-16,21,23H,17H2,2H3/t21-,23+/m1/s1
InChIKeyGVRWFOYTABLHIB-GGAORHGYSA-N
XLogP4.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
CID 164626964

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline?
The IUPAC name of (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline (CID 177492850) is (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline is C#C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline?
The InChIKey is GVRWFOYTABLHIB-GGAORHGYSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-3-21-22-11-7-8-12-24(22)25(17-23(21)19-9-5-4-6-10-19)28(26,27)20-15-13-18(2)14-16-20/h1,4-16,21,23H,17H2,2H3/t21-,23+/m1/s1.
What are the key properties of (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline?
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline has a molecular weight of 387.50 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 177492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).