1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine

C22H21BrN2O2S — CID 3767993

IUPAC1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-16-15-21(24-18-7-3-2-4-8-18)20-9-5-6-10-22(20)25(16)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,21,24H,15H2,1H3
InChIKeyJNCGTSPFAPSPJC-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.59
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine

1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 3767993) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
PubChem CID3767993
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-16-15-21(24-18-7-3-2-4-8-18)20-9-5-6-10-22(20)25(16)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,21,24H,15H2,1H3
InChIKeyJNCGTSPFAPSPJC-UHFFFAOYSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine (CID 3767993) is 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine is CC1CC(Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine?
The InChIKey is JNCGTSPFAPSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-16-15-21(24-18-7-3-2-4-8-18)20-9-5-6-10-22(20)25(16)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,21,24H,15H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine?
1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 457.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-2-methyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 3767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).