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

C23H23N3O4S2 — CID 55465438

IUPAC(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)ccc1OC
InChIInChI=1S/C23H23N3O4S2/c1-24-32(28,29)22-14-17(5-11-21(22)30-2)6-12-23(27)26-19-7-9-20(10-8-19)31-16-18-4-3-13-25-15-18/h3-15,24H,16H2,1-2H3,(H,26,27)/b12-6+
InChIKeyRQLAFDCPNSSMPH-WUXMJOGZSA-N
MW469.59 g/mol
LogP3.94
Rot. Bonds9

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

(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 55465438) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
PubChem CID55465438
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)ccc1OC
InChIInChI=1S/C23H23N3O4S2/c1-24-32(28,29)22-14-17(5-11-21(22)30-2)6-12-23(27)26-19-7-9-20(10-8-19)31-16-18-4-3-13-25-15-18/h3-15,24H,16H2,1-2H3,(H,26,27)/b12-6+
InChIKeyRQLAFDCPNSSMPH-WUXMJOGZSA-N
XLogP3.94
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.94
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-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 18281305
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 16577485
(E)-3-(furan-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 34425215
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823
3-[3-[[(Z)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]phenoxy]propanamide
CID 97435163
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55526444
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 33263182
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 55465438) is (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1cc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)ccc1OC.
What is the InChIKey of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is RQLAFDCPNSSMPH-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-24-32(28,29)22-14-17(5-11-21(22)30-2)6-12-23(27)26-19-7-9-20(10-8-19)31-16-18-4-3-13-25-15-18/h3-15,24H,16H2,1-2H3,(H,26,27)/b12-6+.
What are the key properties of (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 3.94, 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-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55465438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).