(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide

C22H23N5O3S — CID 56547158

IUPAC(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC(Cn1cncn1)c1ccccc1
InChIInChI=1S/C22H23N5O3S/c28-22(25-21(14-27-16-23-15-24-27)18-4-2-1-3-5-18)13-8-17-6-11-20(12-7-17)31(29,30)26-19-9-10-19/h1-8,11-13,15-16,19,21,26H,9-10,14H2,(H,25,28)/b13-8+
InChIKeyAVYOJRHBVYXSOR-MDWZMJQESA-N
MW437.53 g/mol
LogP2.29
Rot. Bonds9

About (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide

(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide (PubChem CID 56547158) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
PubChem CID56547158
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC(Cn1cncn1)c1ccccc1
InChIInChI=1S/C22H23N5O3S/c28-22(25-21(14-27-16-23-15-24-27)18-4-2-1-3-5-18)13-8-17-6-11-20(12-7-17)31(29,30)26-19-9-10-19/h1-8,11-13,15-16,19,21,26H,9-10,14H2,(H,25,28)/b13-8+
InChIKeyAVYOJRHBVYXSOR-MDWZMJQESA-N
XLogP2.29
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.29
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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Related Compounds

(E)-3-(3-methoxy-4-propoxyphenyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 56547470
2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 95341586
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428221
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547389
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(furan-2-yl)butan-2-yl]prop-2-enamide
CID 55687353
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 98799294
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 97072754
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]prop-2-enamide
CID 55687343
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-phenylphenoxy)ethyl]prop-2-enamide
CID 75920130
4-(cyclopropylsulfamoyl)-N-[(1R)-3-methyl-1-phenylbutyl]benzamide
CID 27853449

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide (CID 56547158) is (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NC(Cn1cncn1)c1ccccc1.
What is the InChIKey of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is AVYOJRHBVYXSOR-MDWZMJQESA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-22(25-21(14-27-16-23-15-24-27)18-4-2-1-3-5-18)13-8-17-6-11-20(12-7-17)31(29,30)26-19-9-10-19/h1-8,11-13,15-16,19,21,26H,9-10,14H2,(H,25,28)/b13-8+.
What are the key properties of (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 437.53 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 56547158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).