(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

C26H22N4O4S — CID 2123428

IUPAC(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O4S/c1-19(31)29-35(33,34)24-15-13-22(14-16-24)27-25(32)17-12-21-18-30(23-10-6-3-7-11-23)28-26(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,27,32)(H,29,31)/b17-12+
InChIKeySVJZWGPKOPDSOL-SFQUDFHCSA-N
MW486.55 g/mol
LogP4.02
Rot. Bonds7

About (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (PubChem CID 2123428) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
PubChem CID2123428
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O4S/c1-19(31)29-35(33,34)24-15-13-22(14-16-24)27-25(32)17-12-21-18-30(23-10-6-3-7-11-23)28-26(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,27,32)(H,29,31)/b17-12+
InChIKeySVJZWGPKOPDSOL-SFQUDFHCSA-N
XLogP4.02
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (CID 2123428) is (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SVJZWGPKOPDSOL-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-19(31)29-35(33,34)24-15-13-22(14-16-24)27-25(32)17-12-21-18-30(23-10-6-3-7-11-23)28-26(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,27,32)(H,29,31)/b17-12+.
What are the key properties of (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 486.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 2123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).