N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

C23H26BrN3O4S — CID 84582907

IUPACN-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/C(Br)=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26BrN3O4S/c1-2-31-21-8-10-22(11-9-21)32(29,30)27-14-12-19(13-15-27)23(28)26-25-17-20(24)16-18-6-4-3-5-7-18/h3-11,16-17,19H,2,12-15H2,1H3,(H,26,28)/b20-16?,25-17+
InChIKeyBQGZTALWMUBKPA-CTINJLAISA-N
MW520.45 g/mol
LogP4.02
Rot. Bonds8

About N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 84582907) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID84582907
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC NameN-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/C(Br)=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26BrN3O4S/c1-2-31-21-8-10-22(11-9-21)32(29,30)27-14-12-19(13-15-27)23(28)26-25-17-20(24)16-18-6-4-3-5-7-18/h3-11,16-17,19H,2,12-15H2,1H3,(H,26,28)/b20-16?,25-17+
InChIKeyBQGZTALWMUBKPA-CTINJLAISA-N
XLogP4.02
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2355797
N-(cinnamylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5216913
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46441707
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 6283209
1-(4-ethoxyphenyl)sulfonyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 99967818
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615
1-(4-ethoxyphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31287972
1-(4-ethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 31287920
N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077678
N-(3,5-difluorophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 34169348
N-(3-aminopropyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119404891

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 84582907) is N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/C(Br)=Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is BQGZTALWMUBKPA-CTINJLAISA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-2-31-21-8-10-22(11-9-21)32(29,30)27-14-12-19(13-15-27)23(28)26-25-17-20(24)16-18-6-4-3-5-7-18/h3-11,16-17,19H,2,12-15H2,1H3,(H,26,28)/b20-16?,25-17+.
What are the key properties of N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 520.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 84582907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).