N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide

C21H19N3O2S — CID 91306213

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1)c1ccccn1
InChIInChI=1S/C21H19N3O2S/c25-21(20-7-3-4-13-22-20)23-18-8-10-19(11-9-18)27(26)24-14-12-16-5-1-2-6-17(16)15-24/h1-11,13H,12,14-15H2,(H,23,25)
InChIKeyJKDPIPNGMGBXCR-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.41
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide (PubChem CID 91306213) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide
PubChem CID91306213
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1)c1ccccn1
InChIInChI=1S/C21H19N3O2S/c25-21(20-7-3-4-13-22-20)23-18-8-10-19(11-9-18)27(26)24-14-12-16-5-1-2-6-17(16)15-24/h1-11,13H,12,14-15H2,(H,23,25)
InChIKeyJKDPIPNGMGBXCR-UHFFFAOYSA-N
XLogP3.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109213884
N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 26396409
N-[4-[(2-chlorophenyl)-methylsulfinamoyl]phenyl]pyridine-2-carboxamide
CID 91335326
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109192088
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
N-(4-pyridin-2-ylphenyl)pyridine-2-carboxamide
CID 110461625
N-(4-benzoylphenyl)pyridine-2-carboxamide
CID 157248993
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 84574699
N-(9H-fluoren-2-yl)pyridine-2-carboxamide
CID 24637018

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide (CID 91306213) is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1)c1ccccn1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide?
The InChIKey is JKDPIPNGMGBXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-21(20-7-3-4-13-22-20)23-18-8-10-19(11-9-18)27(26)24-14-12-16-5-1-2-6-17(16)15-24/h1-11,13H,12,14-15H2,(H,23,25).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 91306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).