(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

C19H20N4O4S — CID 108829234

IUPAC(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C19H20N4O4S/c20-11-16(19(25)23-10-9-14-1-5-17(24)6-2-14)13-22-12-15-3-7-18(8-4-15)28(21,26)27/h1-8,13,22,24H,9-10,12H2,(H,23,25)(H2,21,26,27)/b16-13-
InChIKeyPNALEIPTZMTPPG-SSZFMOIBSA-N
MW400.46 g/mol
LogP0.90
Rot. Bonds8

About (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide

(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (PubChem CID 108829234) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
PubChem CID108829234
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C19H20N4O4S/c20-11-16(19(25)23-10-9-14-1-5-17(24)6-2-14)13-22-12-15-3-7-18(8-4-15)28(21,26)27/h1-8,13,22,24H,9-10,12H2,(H,23,25)(H2,21,26,27)/b16-13-
InChIKeyPNALEIPTZMTPPG-SSZFMOIBSA-N
XLogP0.90
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.90
H-Bond Donors ≤ 54
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)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108854127
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829225
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108864101
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide (CID 108829234) is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
The InChIKey is PNALEIPTZMTPPG-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H20N4O4S/c20-11-16(19(25)23-10-9-14-1-5-17(24)6-2-14)13-22-12-15-3-7-18(8-4-15)28(21,26)27/h1-8,13,22,24H,9-10,12H2,(H,23,25)(H2,21,26,27)/b16-13-.
What are the key properties of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide?
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide has a molecular weight of 400.46 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).