2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide

C26H30N4O4S — CID 68513135

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H30N4O4S/c1-3-29(4-2)26(32)24(17-23-18-27-30(20-23)19-22-13-9-6-10-14-22)25(31)28-35(33,34)16-15-21-11-7-5-8-12-21/h5-16,18,20,24H,3-4,17,19H2,1-2H3,(H,28,31)/b16-15+
InChIKeyWYASMRRAYUPWIM-FOCLMDBBSA-N
MW494.62 g/mol
LogP3.08
Rot. Bonds11

About 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide

2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide (PubChem CID 68513135) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
PubChem CID68513135
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
SMILESCCN(CC)C(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H30N4O4S/c1-3-29(4-2)26(32)24(17-23-18-27-30(20-23)19-22-13-9-6-10-14-22)25(31)28-35(33,34)16-15-21-11-7-5-8-12-21/h5-16,18,20,24H,3-4,17,19H2,1-2H3,(H,28,31)/b16-15+
InChIKeyWYASMRRAYUPWIM-FOCLMDBBSA-N
XLogP3.08
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
3-(diethylamino)-3-oxo-2-[[1-(3-phenylprop-2-enyl)pyrazol-4-yl]methyl]propanoic acid
CID 68507886
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
2-[(1-benzylpyrazol-4-yl)methyl]-3-morpholin-4-yl-N-(3-naphthalen-2-ylprop-2-enylsulfonyl)-3-oxopropanamide
CID 174614340
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
CID 68505814
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
CID 68508814
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
CID 87479038
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide (CID 68513135) is 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide is CCN(CC)C(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide?
The InChIKey is WYASMRRAYUPWIM-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-3-29(4-2)26(32)24(17-23-18-27-30(20-23)19-22-13-9-6-10-14-22)25(31)28-35(33,34)16-15-21-11-7-5-8-12-21/h5-16,18,20,24H,3-4,17,19H2,1-2H3,(H,28,31)/b16-15+.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide?
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide has a molecular weight of 494.62 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide is sourced from PubChem (CID 68513135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).