1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C21H22N4O3S — CID 78889850

IUPAC1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cn4cccn4)cc3)ccc21
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)25-13-2-4-17-14-18(7-10-20(17)25)21(26)23-19-8-5-16(6-9-19)15-24-12-3-11-22-24/h3,5-12,14H,2,4,13,15H2,1H3,(H,23,26)
InChIKeyCWGOZLTWKSSABU-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.90
Rot. Bonds5

About 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 78889850) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID78889850
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cn4cccn4)cc3)ccc21
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)25-13-2-4-17-14-18(7-10-20(17)25)21(26)23-19-8-5-16(6-9-19)15-24-12-3-11-22-24/h3,5-12,14H,2,4,13,15H2,1H3,(H,23,26)
InChIKeyCWGOZLTWKSSABU-UHFFFAOYSA-N
XLogP2.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-amino-3-pyridinyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119515394
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 71890437
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
2-methyl-5-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]benzoic acid
CID 119255068
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 7658010
4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657966
N-(4-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085722
N-[4-(diethylcarbamoyl)phenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8819662
N-dibenzofuran-3-yl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 5306913
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 7658024
1-methylsulfonyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-5-carboxamide
CID 24761444

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 78889850) is 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cn4cccn4)cc3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is CWGOZLTWKSSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-29(27,28)25-13-2-4-17-14-18(7-10-20(17)25)21(26)23-19-8-5-16(6-9-19)15-24-12-3-11-22-24/h3,5-12,14H,2,4,13,15H2,1H3,(H,23,26).
What are the key properties of 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 78889850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).