N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide

C29H27FN2O2S — CID 52932427

IUPACN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C29H27FN2O2S/c30-27-14-11-24(12-15-27)25-13-16-29-26(17-25)18-28(20-32(29)19-22-7-3-1-4-8-22)31-35(33,34)21-23-9-5-2-6-10-23/h1-17,28,31H,18-21H2
InChIKeySEPDBIJLSMCFCY-UHFFFAOYSA-N
MW486.61 g/mol
LogP5.54
Rot. Bonds7

About N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide

N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 52932427) has the molecular formula C29H27FN2O2S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide
PubChem CID52932427
Molecular FormulaC29H27FN2O2S
Molecular Weight486.61 g/mol
Exact Mass486.18
IUPAC NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C29H27FN2O2S/c30-27-14-11-24(12-15-27)25-13-16-29-26(17-25)18-28(20-32(29)19-22-7-3-1-4-8-22)31-35(33,34)21-23-9-5-2-6-10-23/h1-17,28,31H,18-21H2
InChIKeySEPDBIJLSMCFCY-UHFFFAOYSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(3R)-1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-2-hydroxy-3-phenylpropanamide
CID 140527214
N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)benzenesulfonamide
CID 59778201
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]piperidine-1-sulfonamide
CID 52932493
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)thiophene-3-sulfonamide
CID 11350637
N-[1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
CID 66757324
(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
N-[1-(benzenesulfonyl)-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
CID 25006923
N-[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-3-yl]benzenesulfonamide
CID 59778187
N-[(3R)-1-benzyl-6-phenyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]-3-fluorobenzenesulfonamide
CID 58670127
N-(3,4-dihydro-2H-chromen-3-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 110751562
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 68580895
6-(4-fluorophenyl)-3-(1-phenylethenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 52932431

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide (CID 52932427) is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1.
What is the InChIKey of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is SEPDBIJLSMCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2S/c30-27-14-11-24(12-15-27)25-13-16-29-26(17-25)18-28(20-32(29)19-22-7-3-1-4-8-22)31-35(33,34)21-23-9-5-2-6-10-23/h1-17,28,31H,18-21H2.
What are the key properties of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide?
N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 486.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 52932427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).