2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C25H25N5O5S — CID 3421254

IUPAC2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C25H25N5O5S/c1-5-35-22-11-6-18(14-23(22)34-4)13-19(15-26)25(31)29-20-7-9-21(10-8-20)36(32,33)30-24-12-16(2)27-17(3)28-24/h6-14H,5H2,1-4H3,(H,29,31)(H,27,28,30)
InChIKeyUTLJABANGLFZPR-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.85
Rot. Bonds9

About 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 3421254) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID3421254
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Name2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C25H25N5O5S/c1-5-35-22-11-6-18(14-23(22)34-4)13-19(15-26)25(31)29-20-7-9-21(10-8-20)36(32,33)30-24-12-16(2)27-17(3)28-24/h6-14H,5H2,1-4H3,(H,29,31)(H,27,28,30)
InChIKeyUTLJABANGLFZPR-UHFFFAOYSA-N
XLogP3.85
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 3421254) is 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC.
What is the InChIKey of 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is UTLJABANGLFZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-5-35-22-11-6-18(14-23(22)34-4)13-19(15-26)25(31)29-20-7-9-21(10-8-20)36(32,33)30-24-12-16(2)27-17(3)28-24/h6-14H,5H2,1-4H3,(H,29,31)(H,27,28,30).
What are the key properties of 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 507.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).