4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid

C15H18N4O5S — CID 108845931

IUPAC4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H18N4O5S/c16-8-12(15(22)19-7-1-2-14(20)21)10-18-9-11-3-5-13(6-4-11)25(17,23)24/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)(H2,17,23,24)/b12-10-
InChIKeyKZTVNFNNIQBMHT-BENRWUELSA-N
MW366.40 g/mol
LogP-0.19
Rot. Bonds9

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

4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108845931) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
PubChem CID108845931
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Name4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H18N4O5S/c16-8-12(15(22)19-7-1-2-14(20)21)10-18-9-11-3-5-13(6-4-11)25(17,23)24/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)(H2,17,23,24)/b12-10-
InChIKeyKZTVNFNNIQBMHT-BENRWUELSA-N
XLogP-0.19
TPSA162.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108854127
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817610
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
(Z)-2-cyano-N-cyclopentyl-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835542
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817672
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid (CID 108845931) is 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid is N#C/C(=C/NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is KZTVNFNNIQBMHT-BENRWUELSA-N. The full InChI is InChI=1S/C15H18N4O5S/c16-8-12(15(22)19-7-1-2-14(20)21)10-18-9-11-3-5-13(6-4-11)25(17,23)24/h3-6,10,18H,1-2,7,9H2,(H,19,22)(H,20,21)(H2,17,23,24)/b12-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 366.40 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).