3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C16H18N4O5S — CID 108819686

IUPAC3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H18N4O5S/c17-9-12(10-20-6-4-11(5-7-20)15(18)21)16(22)19-13-2-1-3-14(8-13)26(23,24)25/h1-3,8,10-11H,4-7H2,(H2,18,21)(H,19,22)(H,23,24,25)/b12-10-
InChIKeyIZSYECLOEBMSOV-BENRWUELSA-N
MW378.41 g/mol
LogP0.48
Rot. Bonds5

About 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819686) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819686
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H18N4O5S/c17-9-12(10-20-6-4-11(5-7-20)15(18)21)16(22)19-13-2-1-3-14(8-13)26(23,24)25/h1-3,8,10-11H,4-7H2,(H2,18,21)(H,19,22)(H,23,24,25)/b12-10-
InChIKeyIZSYECLOEBMSOV-BENRWUELSA-N
XLogP0.48
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.48
H-Bond Donors ≤ 53
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

1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
ethyl 1-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 22695890
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108858500
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819686) is 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is IZSYECLOEBMSOV-BENRWUELSA-N. The full InChI is InChI=1S/C16H18N4O5S/c17-9-12(10-20-6-4-11(5-7-20)15(18)21)16(22)19-13-2-1-3-14(8-13)26(23,24)25/h1-3,8,10-11H,4-7H2,(H2,18,21)(H,19,22)(H,23,24,25)/b12-10-.
What are the key properties of 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 378.41 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).