N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide

C25H24N4O2S — CID 174403395

IUPACN-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide
SMILESC=CC(c1cccnc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-25(23-10-6-15-26-18-23)32(30,31)28(19-21-8-4-3-5-9-21)20-22-11-13-24(14-12-22)29-17-7-16-27-29/h2-18,25H,1,19-20H2
InChIKeyIOGFYTTZNXWRQL-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.53
Rot. Bonds9

About N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide

N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide (PubChem CID 174403395) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide
PubChem CID174403395
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide
SMILESC=CC(c1cccnc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-25(23-10-6-15-26-18-23)32(30,31)28(19-21-8-4-3-5-9-21)20-22-11-13-24(14-12-22)29-17-7-16-27-29/h2-18,25H,1,19-20H2
InChIKeyIOGFYTTZNXWRQL-UHFFFAOYSA-N
XLogP4.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide?
The IUPAC name of N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide (CID 174403395) is N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide.
What is the SMILES notation for N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide?
The canonical SMILES for N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide is C=CC(c1cccnc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide?
The InChIKey is IOGFYTTZNXWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-25(23-10-6-15-26-18-23)32(30,31)28(19-21-8-4-3-5-9-21)20-22-11-13-24(14-12-22)29-17-7-16-27-29/h2-18,25H,1,19-20H2.
What are the key properties of N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide?
N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide has a molecular weight of 444.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylprop-2-ene-1-sulfonamide is sourced from PubChem (CID 174403395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).