1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid

C16H18N4O5S — CID 108832133

IUPAC1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O5S/c17-9-12(15(21)20-7-5-11(6-8-20)16(22)23)10-19-13-1-3-14(4-2-13)26(18,24)25/h1-4,10-11,19H,5-8H2,(H,22,23)(H2,18,24,25)/b12-10-
InChIKeyZYDXFUHUTHJHHA-BENRWUELSA-N
MW378.41 g/mol
LogP0.48
Rot. Bonds5

About 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832133) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832133
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O5S/c17-9-12(15(21)20-7-5-11(6-8-20)16(22)23)10-19-13-1-3-14(4-2-13)26(18,24)25/h1-4,10-11,19H,5-8H2,(H,22,23)(H2,18,24,25)/b12-10-
InChIKeyZYDXFUHUTHJHHA-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'}

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Related Compounds

4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832282
1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832376
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid (CID 108832133) is 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid is N#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is ZYDXFUHUTHJHHA-BENRWUELSA-N. The full InChI is InChI=1S/C16H18N4O5S/c17-9-12(15(21)20-7-5-11(6-8-20)16(22)23)10-19-13-1-3-14(4-2-13)26(18,24)25/h1-4,10-11,19H,5-8H2,(H,22,23)(H2,18,24,25)/b12-10-.
What are the key properties of 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic 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 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).