4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C18H16BrN3O4S — CID 108819373

IUPAC4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H16BrN3O4S/c19-17-4-2-1-3-13(17)9-10-21-12-14(11-20)18(23)22-15-5-7-16(8-6-15)27(24,25)26/h1-8,12,21H,9-10H2,(H,22,23)(H,24,25,26)/b14-12-
InChIKeyHJQDGRZFJXEYCL-OWBHPGMISA-N
MW450.31 g/mol
LogP2.87
Rot. Bonds7

About 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819373) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819373
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H16BrN3O4S/c19-17-4-2-1-3-13(17)9-10-21-12-14(11-20)18(23)22-15-5-7-16(8-6-15)27(24,25)26/h1-8,12,21H,9-10H2,(H,22,23)(H,24,25,26)/b14-12-
InChIKeyHJQDGRZFJXEYCL-OWBHPGMISA-N
XLogP2.87
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(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 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819373) is 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/NCCc1ccccc1Br)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is HJQDGRZFJXEYCL-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c19-17-4-2-1-3-13(17)9-10-21-12-14(11-20)18(23)22-15-5-7-16(8-6-15)27(24,25)26/h1-8,12,21H,9-10H2,(H,22,23)(H,24,25,26)/b14-12-.
What are the key properties of 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 450.31 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).