methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate

C22H23NO4S — CID 11749870

IUPACmethyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
SMILESC=C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2/C1=C\C(=O)OC
InChIInChI=1S/C22H23NO4S/c1-5-22(3)15-23(28(25,26)17-12-10-16(2)11-13-17)20-9-7-6-8-18(20)19(22)14-21(24)27-4/h5-14H,1,15H2,2-4H3/b19-14+/t22-/m0/s1
InChIKeyFWMHWRHNSOXJHN-SLTDHEAWSA-N
MW397.50 g/mol
LogP3.95
Rot. Bonds4

About methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate

methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate (PubChem CID 11749870) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
PubChem CID11749870
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
SMILESC=C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2/C1=C\C(=O)OC
InChIInChI=1S/C22H23NO4S/c1-5-22(3)15-23(28(25,26)17-12-10-16(2)11-13-17)20-9-7-6-8-18(20)19(22)14-21(24)27-4/h5-14H,1,15H2,2-4H3/b19-14+/t22-/m0/s1
InChIKeyFWMHWRHNSOXJHN-SLTDHEAWSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate
CID 132821748
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate
CID 54724102
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
CID 134852454

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate (CID 11749870) is methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate is C=C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate?
The InChIKey is FWMHWRHNSOXJHN-SLTDHEAWSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-5-22(3)15-23(28(25,26)17-12-10-16(2)11-13-17)20-9-7-6-8-18(20)19(22)14-21(24)27-4/h5-14H,1,15H2,2-4H3/b19-14+/t22-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate?
methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate has a molecular weight of 397.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate is sourced from PubChem (CID 11749870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).