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

C17H14N4O5S — CID 108819651

IUPAC3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccc(C(N)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N4O5S/c18-9-12(10-20-13-6-4-11(5-7-13)16(19)22)17(23)21-14-2-1-3-15(8-14)27(24,25)26/h1-8,10,20H,(H2,19,22)(H,21,23)(H,24,25,26)/b12-10-
InChIKeyCEQVPOCCEBZGKJ-BENRWUELSA-N
MW386.39 g/mol
LogP1.49
Rot. Bonds6

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

3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819651) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819651
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccc(C(N)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N4O5S/c18-9-12(10-20-13-6-4-11(5-7-13)16(19)22)17(23)21-14-2-1-3-15(8-14)27(24,25)26/h1-8,10,20H,(H2,19,22)(H,21,23)(H,24,25,26)/b12-10-
InChIKeyCEQVPOCCEBZGKJ-BENRWUELSA-N
XLogP1.49
TPSA162.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.49
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819512
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819651) is 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1ccc(C(N)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is CEQVPOCCEBZGKJ-BENRWUELSA-N. The full InChI is InChI=1S/C17H14N4O5S/c18-9-12(10-20-13-6-4-11(5-7-13)16(19)22)17(23)21-14-2-1-3-15(8-14)27(24,25)26/h1-8,10,20H,(H2,19,22)(H,21,23)(H,24,25,26)/b12-10-.
What are the key properties of 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 386.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).