2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C14H19N3O2S — CID 86808992

IUPAC2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19N3O2S/c1-12-14(10-16-17-12)9-15-7-8-20(18,19)11-13-5-3-2-4-6-13/h2-6,10,15H,7-9,11H2,1H3,(H,16,17)
InChIKeyNHIUHIBWJNHHOL-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.42
Rot. Bonds7

About 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 86808992) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID86808992
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19N3O2S/c1-12-14(10-16-17-12)9-15-7-8-20(18,19)11-13-5-3-2-4-6-13/h2-6,10,15H,7-9,11H2,1H3,(H,16,17)
InChIKeyNHIUHIBWJNHHOL-UHFFFAOYSA-N
XLogP1.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 86808992) is 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is NHIUHIBWJNHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-12-14(10-16-17-12)9-15-7-8-20(18,19)11-13-5-3-2-4-6-13/h2-6,10,15H,7-9,11H2,1H3,(H,16,17).
What are the key properties of 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 293.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 86808992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).