(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide

C22H25N5O3S2 — CID 55492764

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O3S2/c1-4-27(5-2)32(29,30)20-13-6-17(7-14-20)8-15-21(28)24-18-9-11-19(12-10-18)31-22-25-23-16-26(22)3/h6-16H,4-5H2,1-3H3,(H,24,28)/b15-8+
InChIKeyZRFPYMAOOBMYLK-OVCLIPMQSA-N
MW471.61 g/mol
LogP3.65
Rot. Bonds9

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide (PubChem CID 55492764) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
PubChem CID55492764
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O3S2/c1-4-27(5-2)32(29,30)20-13-6-17(7-14-20)8-15-21(28)24-18-9-11-19(12-10-18)31-22-25-23-16-26(22)3/h6-16H,4-5H2,1-3H3,(H,24,28)/b15-8+
InChIKeyZRFPYMAOOBMYLK-OVCLIPMQSA-N
XLogP3.65
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
N-cyclopropyl-4-[(E)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]anilino]-3-oxoprop-1-enyl]benzamide
CID 55981133
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
CID 55538906
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 16577485
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890114
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
CID 55507399
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 7550836
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 7759967
(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 46551494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide (CID 55492764) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?
The InChIKey is ZRFPYMAOOBMYLK-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-4-27(5-2)32(29,30)20-13-6-17(7-14-20)8-15-21(28)24-18-9-11-19(12-10-18)31-22-25-23-16-26(22)3/h6-16H,4-5H2,1-3H3,(H,24,28)/b15-8+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide has a molecular weight of 471.61 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 55492764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).