2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline

C25H26FNO2S — CID 161404289

IUPAC2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
SMILESCc1ccc2c(c1)C(C)(C)CC(c1cccc(CS(=O)(=O)c3cccc(F)c3)c1)N2
InChIInChI=1S/C25H26FNO2S/c1-17-10-11-23-22(12-17)25(2,3)15-24(27-23)19-7-4-6-18(13-19)16-30(28,29)21-9-5-8-20(26)14-21/h4-14,24,27H,15-16H2,1-3H3
InChIKeyVUQCKOOSBUVREG-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.94
Rot. Bonds4

About 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline

2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline (PubChem CID 161404289) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline.

Molecular Properties

Compound Name2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
PubChem CID161404289
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
SMILESCc1ccc2c(c1)C(C)(C)CC(c1cccc(CS(=O)(=O)c3cccc(F)c3)c1)N2
InChIInChI=1S/C25H26FNO2S/c1-17-10-11-23-22(12-17)25(2,3)15-24(27-23)19-7-4-6-18(13-19)16-30(28,29)21-9-5-8-20(26)14-21/h4-14,24,27H,15-16H2,1-3H3
InChIKeyVUQCKOOSBUVREG-UHFFFAOYSA-N
XLogP5.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 158602214
2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 149375812
N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 56966429
7-bromo-2-(3-fluorophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132501002
(4S)-2-(4-fluorophenyl)-4',4',6-trimethylspiro[2,3-dihydro-1H-quinoline-4,2'-oxolane]
CID 102516632
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
[4-[(3-fluorophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486173
2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
CID 59053882
2-[3-(dimethylamino)phenyl]-6-fluoro-4,4-dimethyl-2,3-dihydro-1H-quinoline-8-carboxamide
CID 70497301
1-fluoro-3-(iodomethylsulfonyl)benzene
CID 163495375
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
1-[(4-fluorophenyl)sulfonylmethyl]-3-(methyldisulfanyl)benzene
CID 154664356

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline?
The IUPAC name of 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline (CID 161404289) is 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline.
What is the SMILES notation for 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline?
The canonical SMILES for 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline is Cc1ccc2c(c1)C(C)(C)CC(c1cccc(CS(=O)(=O)c3cccc(F)c3)c1)N2.
What is the InChIKey of 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline?
The InChIKey is VUQCKOOSBUVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-17-10-11-23-22(12-17)25(2,3)15-24(27-23)19-7-4-6-18(13-19)16-30(28,29)21-9-5-8-20(26)14-21/h4-14,24,27H,15-16H2,1-3H3.
What are the key properties of 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline?
2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline has a molecular weight of 423.55 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline is sourced from PubChem (CID 161404289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).