(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile

C24H19N3O3S — CID 102460276

IUPAC(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@@H](C#N)N(C(=O)c4ccccc4)c4ccccc4[C@@H]32)cc1
InChIInChI=1S/C24H19N3O3S/c1-16-11-13-18(14-12-16)31(29,30)27-22-19-9-5-6-10-20(19)26(21(15-25)23(22)27)24(28)17-7-3-2-4-8-17/h2-14,21-23H,1H3/t21-,22+,23-,27?/m1/s1
InChIKeyULHKQHZDTRHNBD-UXWJYDTRSA-N
MW429.50 g/mol
LogP3.66
Rot. Bonds3

About (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile

(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile (PubChem CID 102460276) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile.

Molecular Properties

Compound Name(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile
PubChem CID102460276
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@@H](C#N)N(C(=O)c4ccccc4)c4ccccc4[C@@H]32)cc1
InChIInChI=1S/C24H19N3O3S/c1-16-11-13-18(14-12-16)31(29,30)27-22-19-9-5-6-10-20(19)26(21(15-25)23(22)27)24(28)17-7-3-2-4-8-17/h2-14,21-23H,1H3/t21-,22+,23-,27?/m1/s1
InChIKeyULHKQHZDTRHNBD-UXWJYDTRSA-N
XLogP3.66
TPSA81.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile
CID 7203511
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
CID 17340817
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
CID 15781462
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567

Frequently Asked Questions

What is the IUPAC name of (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile?
The IUPAC name of (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile (CID 102460276) is (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile.
What is the SMILES notation for (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile?
The canonical SMILES for (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile is Cc1ccc(S(=O)(=O)N2[C@@H]3[C@@H](C#N)N(C(=O)c4ccccc4)c4ccccc4[C@@H]32)cc1.
What is the InChIKey of (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile?
The InChIKey is ULHKQHZDTRHNBD-UXWJYDTRSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-16-11-13-18(14-12-16)31(29,30)27-22-19-9-5-6-10-20(19)26(21(15-25)23(22)27)24(28)17-7-3-2-4-8-17/h2-14,21-23H,1H3/t21-,22+,23-,27?/m1/s1.
What are the key properties of (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile?
(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile has a molecular weight of 429.50 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile is sourced from PubChem (CID 102460276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).