3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid

C13H14N4O5S — CID 108817610

IUPAC3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H14N4O5S/c14-7-9(13(20)16-6-5-12(18)19)8-17-10-1-3-11(4-2-10)23(15,21)22/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)(H2,15,21,22)/b9-8-
InChIKeyUYNUAXBRUQZQNP-HJWRWDBZSA-N
MW338.35 g/mol
LogP-0.26
Rot. Bonds7

About 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817610) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817610
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H14N4O5S/c14-7-9(13(20)16-6-5-12(18)19)8-17-10-1-3-11(4-2-10)23(15,21)22/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)(H2,15,21,22)/b9-8-
InChIKeyUYNUAXBRUQZQNP-HJWRWDBZSA-N
XLogP-0.26
TPSA162.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.26
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

3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid (CID 108817610) is 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is UYNUAXBRUQZQNP-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14N4O5S/c14-7-9(13(20)16-6-5-12(18)19)8-17-10-1-3-11(4-2-10)23(15,21)22/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)(H2,15,21,22)/b9-8-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 338.35 g/mol, XLogP of -0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).