(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

C25H27N3O3S2 — CID 16577485

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S2/c1-3-28(4-2)33(30,31)24-14-7-20(8-15-24)9-16-25(29)27-22-10-12-23(13-11-22)32-19-21-6-5-17-26-18-21/h5-18H,3-4,19H2,1-2H3,(H,27,29)/b16-9+
InChIKeyIYCZOXMCPHTHRI-CXUHLZMHSA-N
MW481.64 g/mol
LogP5.06
Rot. Bonds10

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 16577485) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
PubChem CID16577485
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S2/c1-3-28(4-2)33(30,31)24-14-7-20(8-15-24)9-16-25(29)27-22-10-12-23(13-11-22)32-19-21-6-5-17-26-18-21/h5-18H,3-4,19H2,1-2H3,(H,27,29)/b16-9+
InChIKeyIYCZOXMCPHTHRI-CXUHLZMHSA-N
XLogP5.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 55465438
(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-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-3-(furan-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 34425215
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890114
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
CID 55492764
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 18281305
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 16577485) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is IYCZOXMCPHTHRI-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-3-28(4-2)33(30,31)24-14-7-20(8-15-24)9-16-25(29)27-22-10-12-23(13-11-22)32-19-21-6-5-17-26-18-21/h5-18H,3-4,19H2,1-2H3,(H,27,29)/b16-9+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 481.64 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 16577485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).