1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

C21H21Cl2N3O4S — CID 26454873

IUPAC1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H21Cl2N3O4S/c22-18-7-1-14(13-19(18)23)2-8-20(27)26-11-9-15(10-12-26)21(28)25-16-3-5-17(6-4-16)31(24,29)30/h1-8,13,15H,9-12H2,(H,25,28)(H2,24,29,30)/b8-2+
InChIKeyIGAAWBPAKDOKRP-KRXBUXKQSA-N
MW482.39 g/mol
LogP3.53
Rot. Bonds5

About 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (PubChem CID 26454873) has the molecular formula C21H21Cl2N3O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
PubChem CID26454873
Molecular FormulaC21H21Cl2N3O4S
Molecular Weight482.39 g/mol
Exact Mass481.06
IUPAC Name1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H21Cl2N3O4S/c22-18-7-1-14(13-19(18)23)2-8-20(27)26-11-9-15(10-12-26)21(28)25-16-3-5-17(6-4-16)31(24,29)30/h1-8,13,15H,9-12H2,(H,25,28)(H2,24,29,30)/b8-2+
InChIKeyIGAAWBPAKDOKRP-KRXBUXKQSA-N
XLogP3.53
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454870
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
1-[(1S,2S)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308321
1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 41308319
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55992545
1-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86973540
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (CID 26454873) is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The InChIKey is IGAAWBPAKDOKRP-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4S/c22-18-7-1-14(13-19(18)23)2-8-20(27)26-11-9-15(10-12-26)21(28)25-16-3-5-17(6-4-16)31(24,29)30/h1-8,13,15H,9-12H2,(H,25,28)(H2,24,29,30)/b8-2+.
What are the key properties of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 26454873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).