(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C21H22N4O3S — CID 9080575

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H22N4O3S/c22-29(27,28)20-9-6-17(7-10-20)12-13-23-21(26)11-8-19-14-24-25(16-19)15-18-4-2-1-3-5-18/h1-11,14,16H,12-13,15H2,(H,23,26)(H2,22,27,28)/b11-8+
InChIKeyYCSJQRVPLCDLLN-DHZHZOJOSA-N
MW410.50 g/mol
LogP1.95
Rot. Bonds8

About (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 9080575) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID9080575
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H22N4O3S/c22-29(27,28)20-9-6-17(7-10-20)12-13-23-21(26)11-8-19-14-24-25(16-19)15-18-4-2-1-3-5-18/h1-11,14,16H,12-13,15H2,(H,23,26)(H2,22,27,28)/b11-8+
InChIKeyYCSJQRVPLCDLLN-DHZHZOJOSA-N
XLogP1.95
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316
(E)-3-(2-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1346266
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 34427802
(E)-N-[2-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 23320209
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 122198913
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]prop-2-enamide
CID 8531957
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 9080575) is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is YCSJQRVPLCDLLN-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-29(27,28)20-9-6-17(7-10-20)12-13-23-21(26)11-8-19-14-24-25(16-19)15-18-4-2-1-3-5-18/h1-11,14,16H,12-13,15H2,(H,23,26)(H2,22,27,28)/b11-8+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9080575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).