N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide

C13H17N3O2S — CID 47387342

IUPACN-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-10-19(17,18)15-11-12-4-6-13(7-5-12)16-9-3-8-14-16/h3-9,15H,2,10-11H2,1H3
InChIKeyLUQJMUHWVUODEV-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.70
Rot. Bonds6

About N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide

N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide (PubChem CID 47387342) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide
PubChem CID47387342
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H17N3O2S/c1-2-10-19(17,18)15-11-12-4-6-13(7-5-12)16-9-3-8-14-16/h3-9,15H,2,10-11H2,1H3
InChIKeyLUQJMUHWVUODEV-UHFFFAOYSA-N
XLogP1.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide (CID 47387342) is N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is LUQJMUHWVUODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-10-19(17,18)15-11-12-4-6-13(7-5-12)16-9-3-8-14-16/h3-9,15H,2,10-11H2,1H3.
What are the key properties of N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide?
N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 279.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrazol-1-ylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 47387342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).