3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide

C14H20N4O2S — CID 106077063

IUPAC3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCCCn2cccn2)c1
InChIInChI=1S/C14H20N4O2S/c1-15-12-13-5-2-6-14(11-13)21(19,20)17-8-4-10-18-9-3-7-16-18/h2-3,5-7,9,11,15,17H,4,8,10,12H2,1H3
InChIKeyHWAVRBRBBUIXLM-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.97
Rot. Bonds8

About 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide

3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide (PubChem CID 106077063) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
PubChem CID106077063
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
SMILESCNCc1cccc(S(=O)(=O)NCCCn2cccn2)c1
InChIInChI=1S/C14H20N4O2S/c1-15-12-13-5-2-6-14(11-13)21(19,20)17-8-4-10-18-9-3-7-16-18/h2-3,5-7,9,11,15,17H,4,8,10,12H2,1H3
InChIKeyHWAVRBRBBUIXLM-UHFFFAOYSA-N
XLogP0.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61462673
3-bromo-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 54951763
3-[1-(methylamino)ethyl]-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461304
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
N-[2-(dimethylamino)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 114138869
4-chloro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 22207459
N-(3-cyclopentylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106094503
3-(piperidine-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 72877749
5-(aminomethyl)-1-methyl-N-(3-pyrazol-1-ylpropyl)pyrrole-3-sulfonamide
CID 106077067
6-cyano-N-(3-pyrazol-1-ylpropyl)pyridine-3-sulfonamide
CID 115602579
3-amino-4-hydroxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61459596

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide (CID 106077063) is 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide is CNCc1cccc(S(=O)(=O)NCCCn2cccn2)c1.
What is the InChIKey of 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is HWAVRBRBBUIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-15-12-13-5-2-6-14(11-13)21(19,20)17-8-4-10-18-9-3-7-16-18/h2-3,5-7,9,11,15,17H,4,8,10,12H2,1H3.
What are the key properties of 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 106077063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).