(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one

C21H23NO3S — CID 139125641

IUPAC(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
SMILESC=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1C(C)C
InChIInChI=1S/C21H23NO3S/c1-5-17-18-8-6-7-9-19(18)22(21(23)20(17)14(2)3)26(24,25)16-12-10-15(4)11-13-16/h5-14,17,20H,1H2,2-4H3/t17-,20+/m1/s1
InChIKeyORAFHXIMGRDJIK-XLIONFOSSA-N
MW369.49 g/mol
LogP4.27
Rot. Bonds4

About (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one

(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one (PubChem CID 139125641) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
PubChem CID139125641
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
SMILESC=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1C(C)C
InChIInChI=1S/C21H23NO3S/c1-5-17-18-8-6-7-9-19(18)22(21(23)20(17)14(2)3)26(24,25)16-12-10-15(4)11-13-16/h5-14,17,20H,1H2,2-4H3/t17-,20+/m1/s1
InChIKeyORAFHXIMGRDJIK-XLIONFOSSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one (CID 139125641) is (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one is C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@H]1C(C)C.
What is the InChIKey of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one?
The InChIKey is ORAFHXIMGRDJIK-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-5-17-18-8-6-7-9-19(18)22(21(23)20(17)14(2)3)26(24,25)16-12-10-15(4)11-13-16/h5-14,17,20H,1H2,2-4H3/t17-,20+/m1/s1.
What are the key properties of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one?
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one has a molecular weight of 369.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 139125641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).