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

C21H22BrN3O4S — CID 26454870

IUPAC1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H22BrN3O4S/c22-17-3-1-2-15(14-17)4-9-20(26)25-12-10-16(11-13-25)21(27)24-18-5-7-19(8-6-18)30(23,28)29/h1-9,14,16H,10-13H2,(H,24,27)(H2,23,28,29)/b9-4+
InChIKeyVWIHJJCBADKXTB-RUDMXATFSA-N
MW492.40 g/mol
LogP2.99
Rot. Bonds5

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

1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (PubChem CID 26454870) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
PubChem CID26454870
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC Name1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H22BrN3O4S/c22-17-3-1-2-15(14-17)4-9-20(26)25-12-10-16(11-13-25)21(27)24-18-5-7-19(8-6-18)30(23,28)29/h1-9,14,16H,10-13H2,(H,24,27)(H2,23,28,29)/b9-4+
InChIKeyVWIHJJCBADKXTB-RUDMXATFSA-N
XLogP2.99
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.99
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-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454873
1-[3-(cyclopropanecarbonylamino)benzoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 31589377
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
1-(3-fluorobenzoyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 17223695
N-[3-(cyclopropylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 33310480
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-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 6497474

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (CID 26454870) is 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The InChIKey is VWIHJJCBADKXTB-RUDMXATFSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c22-17-3-1-2-15(14-17)4-9-20(26)25-12-10-16(11-13-25)21(27)24-18-5-7-19(8-6-18)30(23,28)29/h1-9,14,16H,10-13H2,(H,24,27)(H2,23,28,29)/b9-4+.
What are the key properties of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide has a molecular weight of 492.40 g/mol, XLogP of 2.99, 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-bromophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 26454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).