1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide

C22H21N3O2S — CID 143820896

IUPAC1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)CCCN2S(=O)c1ccccc1
InChIInChI=1S/C22H21N3O2S/c26-22(24-16-17-6-4-12-23-15-17)19-10-11-21-18(14-19)7-5-13-25(21)28(27)20-8-2-1-3-9-20/h1-4,6,8-12,14-15H,5,7,13,16H2,(H,24,26)
InChIKeyNZVVLQYZWHOYNW-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.49
Rot. Bonds5

About 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide

1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 143820896) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID143820896
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)CCCN2S(=O)c1ccccc1
InChIInChI=1S/C22H21N3O2S/c26-22(24-16-17-6-4-12-23-15-17)19-10-11-21-18(14-19)7-5-13-25(21)28(27)20-8-2-1-3-9-20/h1-4,6,8-12,14-15H,5,7,13,16H2,(H,24,26)
InChIKeyNZVVLQYZWHOYNW-UHFFFAOYSA-N
XLogP3.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroquinoline-6-carboxamide
CID 52986188
4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-3-ylmethyl)benzamide;molecular hydrogen
CID 153360984
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 153360604
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 7659014
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283260
N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24661254
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 10222039
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 143820896) is 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)CCCN2S(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is NZVVLQYZWHOYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-22(24-16-17-6-4-12-23-15-17)19-10-11-21-18(14-19)7-5-13-25(21)28(27)20-8-2-1-3-9-20/h1-4,6,8-12,14-15H,5,7,13,16H2,(H,24,26).
What are the key properties of 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 143820896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).