(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide

C22H25N5O4S — CID 43013706

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H25N5O4S/c1-17(16-31-2)25-32(29,30)21-11-8-19(9-12-21)23-22(28)13-10-20-15-27(26-24-20)14-18-6-4-3-5-7-18/h3-13,15,17,25H,14,16H2,1-2H3,(H,23,28)/b13-10+
InChIKeyZMRWXXLSGPWLFK-JLHYYAGUSA-N
MW455.54 g/mol
LogP2.29
Rot. Bonds10

About (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 43013706) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID43013706
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H25N5O4S/c1-17(16-31-2)25-32(29,30)21-11-8-19(9-12-21)23-22(28)13-10-20-15-27(26-24-20)14-18-6-4-3-5-7-18/h3-13,15,17,25H,14,16H2,1-2H3,(H,23,28)/b13-10+
InChIKeyZMRWXXLSGPWLFK-JLHYYAGUSA-N
XLogP2.29
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 670303
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 43013706) is (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide is COCC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is ZMRWXXLSGPWLFK-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-17(16-31-2)25-32(29,30)21-11-8-19(9-12-21)23-22(28)13-10-20-15-27(26-24-20)14-18-6-4-3-5-7-18/h3-13,15,17,25H,14,16H2,1-2H3,(H,23,28)/b13-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 43013706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).