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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Related Compounds

7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid
CID 174403147
2-[3-[[[4-(1-hydroxyhexyl)phenyl]methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
CID 174429772
N-methyl-1-(4-pyrazol-1-ylphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 56883288
2-[3-[[(5-phenylfuran-2-yl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]methyl]phenyl]acetic acid
CID 174402415
propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate
CID 146834215
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazin-2-amine
CID 70756938
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 141072849
1-(4-prop-2-enylphenyl)pyrazole
CID 90761128
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717803
3-[4-benzyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16571258
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
CID 69291192
N-benzyl-2-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)but-3-enamide
CID 123840184

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).