3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C18H22N4O3S — CID 77091569

IUPAC3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC1=CCN(C(=O)c2cccc(S(=O)(=O)NCc3cnn(C)c3)c2)CC1
InChIInChI=1S/C18H22N4O3S/c1-14-6-8-22(9-7-14)18(23)16-4-3-5-17(10-16)26(24,25)20-12-15-11-19-21(2)13-15/h3-6,10-11,13,20H,7-9,12H2,1-2H3
InChIKeyXWFOIFRDDBBZOV-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.69
Rot. Bonds5

About 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 77091569) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID77091569
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCC1=CCN(C(=O)c2cccc(S(=O)(=O)NCc3cnn(C)c3)c2)CC1
InChIInChI=1S/C18H22N4O3S/c1-14-6-8-22(9-7-14)18(23)16-4-3-5-17(10-16)26(24,25)20-12-15-11-19-21(2)13-15/h3-6,10-11,13,20H,7-9,12H2,1-2H3
InChIKeyXWFOIFRDDBBZOV-UHFFFAOYSA-N
XLogP1.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 81259081
N-[(1-methylpyrazol-4-yl)methyl]-3-(1,2-oxazol-5-ylmethylsulfamoyl)benzamide
CID 72933072
[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99933138
3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 109064852
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 77083145
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 77091569) is 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CC1=CCN(C(=O)c2cccc(S(=O)(=O)NCc3cnn(C)c3)c2)CC1.
What is the InChIKey of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is XWFOIFRDDBBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-14-6-8-22(9-7-14)18(23)16-4-3-5-17(10-16)26(24,25)20-12-15-11-19-21(2)13-15/h3-6,10-11,13,20H,7-9,12H2,1-2H3.
What are the key properties of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 374.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 77091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).