(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C22H24N4O4S — CID 34582888

IUPAC(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NCc2ccccc2Cn2cccn2)ccc1OC
InChIInChI=1S/C22H24N4O4S/c1-23-31(28,29)21-14-17(8-10-20(21)30-2)9-11-22(27)24-15-18-6-3-4-7-19(18)16-26-13-5-12-25-26/h3-14,23H,15-16H2,1-2H3,(H,24,27)/b11-9+
InChIKeyHOPPNLARLOZAIN-PKNBQFBNSA-N
MW440.53 g/mol
LogP2.18
Rot. Bonds9

About (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 34582888) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID34582888
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NCc2ccccc2Cn2cccn2)ccc1OC
InChIInChI=1S/C22H24N4O4S/c1-23-31(28,29)21-14-17(8-10-20(21)30-2)9-11-22(27)24-15-18-6-3-4-7-19(18)16-26-13-5-12-25-26/h3-14,23H,15-16H2,1-2H3,(H,24,27)/b11-9+
InChIKeyHOPPNLARLOZAIN-PKNBQFBNSA-N
XLogP2.18
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.18
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-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 35955552
(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 16625934
(E)-N-(3-ethoxypropyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46798919
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 55964280
(E)-N-[3-(N-ethylanilino)propyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 37244959
2-(5-chloro-2-methoxyphenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 17412421
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 72687351
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
CID 23017029
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55465509

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 34582888) is (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is CNS(=O)(=O)c1cc(/C=C/C(=O)NCc2ccccc2Cn2cccn2)ccc1OC.
What is the InChIKey of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is HOPPNLARLOZAIN-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-23-31(28,29)21-14-17(8-10-20(21)30-2)9-11-22(27)24-15-18-6-3-4-7-19(18)16-26-13-5-12-25-26/h3-14,23H,15-16H2,1-2H3,(H,24,27)/b11-9+.
What are the key properties of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 34582888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).