2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H22N4O5S2 — CID 108846773

IUPAC2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H22N4O5S2/c1-27-9-7-15(17(23)24)21-16(22)13(10-18)11-20-8-6-12-2-4-14(5-3-12)28(19,25)26/h2-5,11,15,20H,6-9H2,1H3,(H,21,22)(H,23,24)(H2,19,25,26)/b13-11-
InChIKeyIAJWBVQHUVFEDT-QBFSEMIESA-N
MW426.52 g/mol
LogP0.20
Rot. Bonds11

About 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846773) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846773
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C17H22N4O5S2/c1-27-9-7-15(17(23)24)21-16(22)13(10-18)11-20-8-6-12-2-4-14(5-3-12)28(19,25)26/h2-5,11,15,20H,6-9H2,1H3,(H,21,22)(H,23,24)(H2,19,25,26)/b13-11-
InChIKeyIAJWBVQHUVFEDT-QBFSEMIESA-N
XLogP0.20
TPSA162.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822630
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108860187

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846773) is 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IAJWBVQHUVFEDT-QBFSEMIESA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-27-9-7-15(17(23)24)21-16(22)13(10-18)11-20-8-6-12-2-4-14(5-3-12)28(19,25)26/h2-5,11,15,20H,6-9H2,1H3,(H,21,22)(H,23,24)(H2,19,25,26)/b13-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 426.52 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).