(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

C22H26N4O4S — CID 108847796

IUPAC(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N4O4S/c1-4-30-21-10-5-15(2)11-20(21)16(3)26-22(27)18(12-23)14-25-13-17-6-8-19(9-7-17)31(24,28)29/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)(H2,24,28,29)/b18-14-
InChIKeyWMGQOOVCJBWENN-JXAWBTAJSA-N
MW442.54 g/mol
LogP2.42
Rot. Bonds9

About (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (PubChem CID 108847796) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
PubChem CID108847796
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N4O4S/c1-4-30-21-10-5-15(2)11-20(21)16(3)26-22(27)18(12-23)14-25-13-17-6-8-19(9-7-17)31(24,28)29/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)(H2,24,28,29)/b18-14-
InChIKeyWMGQOOVCJBWENN-JXAWBTAJSA-N
XLogP2.42
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108847778
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847834
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845498

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (CID 108847796) is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The InChIKey is WMGQOOVCJBWENN-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-30-21-10-5-15(2)11-20(21)16(3)26-22(27)18(12-23)14-25-13-17-6-8-19(9-7-17)31(24,28)29/h5-11,14,16,25H,4,13H2,1-3H3,(H,26,27)(H2,24,28,29)/b18-14-.
What are the key properties of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide has a molecular weight of 442.54 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108847796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).