N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H25N3O6S — CID 2355797

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-2-30-17-4-6-18(7-5-17)31(28,29)24-11-9-16(10-12-24)21(27)23-22-14-15-3-8-19(25)20(26)13-15/h3-8,13-14,16,25-26H,2,9-12H2,1H3,(H,23,27)
InChIKeyAVDCFJRTNMXKLL-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.05
Rot. Bonds7

About N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 2355797) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID2355797
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-2-30-17-4-6-18(7-5-17)31(28,29)24-11-9-16(10-12-24)21(27)23-22-14-15-3-8-19(25)20(26)13-15/h3-8,13-14,16,25-26H,2,9-12H2,1H3,(H,23,27)
InChIKeyAVDCFJRTNMXKLL-UHFFFAOYSA-N
XLogP2.05
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-bromo-3-phenylprop-2-enylidene)amino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 84582907
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 136671572
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1035452
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 136863496
N-(3,5-difluorophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 34169348
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135982579
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 6283209
1-(3,4-dimethylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 7947516
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615
N-[2-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948606
1-(4-ethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 31287920

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 2355797) is N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc(O)c(O)c3)CC2)cc1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is AVDCFJRTNMXKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-2-30-17-4-6-18(7-5-17)31(28,29)24-11-9-16(10-12-24)21(27)23-22-14-15-3-8-19(25)20(26)13-15/h3-8,13-14,16,25-26H,2,9-12H2,1H3,(H,23,27).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2355797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).