N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C18H19BrN2O3S — CID 78851863

IUPACN-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NCc3cccc(Br)c3)ccc21
InChIInChI=1S/C18H19BrN2O3S/c1-25(23,24)21-9-3-5-14-11-15(7-8-17(14)21)18(22)20-12-13-4-2-6-16(19)10-13/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H,20,22)
InChIKeyXZXAUIILZVNUSC-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.09
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 78851863) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID78851863
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC NameN-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)NCc3cccc(Br)c3)ccc21
InChIInChI=1S/C18H19BrN2O3S/c1-25(23,24)21-9-3-5-14-11-15(7-8-17(14)21)18(22)20-12-13-4-2-6-16(19)10-13/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H,20,22)
InChIKeyXZXAUIILZVNUSC-UHFFFAOYSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
1-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 8894179
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
1-methylsulfonyl-N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55903614
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
1-methylsulfonyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 32586377
1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 9463690
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36889509
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86980901
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 5295612

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 78851863) is N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCCc2cc(C(=O)NCc3cccc(Br)c3)ccc21.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is XZXAUIILZVNUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-25(23,24)21-9-3-5-14-11-15(7-8-17(14)21)18(22)20-12-13-4-2-6-16(19)10-13/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H,20,22).
What are the key properties of N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 423.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 78851863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).