(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide

C14H18N4O5S — CID 108841963

IUPAC(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)OC
InChIInChI=1S/C14H18N4O5S/c1-22-13(23-2)9-17-8-10(7-15)14(19)18-11-3-5-12(6-4-11)24(16,20)21/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)(H2,16,20,21)/b10-8-
InChIKeyKNUIEMQSDYKYPU-NTMALXAHSA-N
MW354.39 g/mol
LogP-0.11
Rot. Bonds8

About (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 108841963) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID108841963
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)OC
InChIInChI=1S/C14H18N4O5S/c1-22-13(23-2)9-17-8-10(7-15)14(19)18-11-3-5-12(6-4-11)24(16,20)21/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)(H2,16,20,21)/b10-8-
InChIKeyKNUIEMQSDYKYPU-NTMALXAHSA-N
XLogP-0.11
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108856831
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108824490
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 108841963) is (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide is COC(CN/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)OC.
What is the InChIKey of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is KNUIEMQSDYKYPU-NTMALXAHSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-22-13(23-2)9-17-8-10(7-15)14(19)18-11-3-5-12(6-4-11)24(16,20)21/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)(H2,16,20,21)/b10-8-.
What are the key properties of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 354.39 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 108841963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).