N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C19H21N3O5S — CID 135519996

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H21N3O5S/c23-17-8-7-14(11-18(17)24)13-20-21-19(25)15-5-4-6-16(12-15)28(26,27)22-9-2-1-3-10-22/h4-8,11-13,23-24H,1-3,9-10H2,(H,21,25)/b20-13+
InChIKeyDAIUCFCXLZZLSR-DEDYPNTBSA-N
MW403.46 g/mol
LogP2.04
Rot. Bonds5

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 135519996) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID135519996
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H21N3O5S/c23-17-8-7-14(11-18(17)24)13-20-21-19(25)15-5-4-6-16(12-15)28(26,27)22-9-2-1-3-10-22/h4-8,11-13,23-24H,1-3,9-10H2,(H,21,25)/b20-13+
InChIKeyDAIUCFCXLZZLSR-DEDYPNTBSA-N
XLogP2.04
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 135401277
3-(diethylsulfamoyl)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]benzamide
CID 135401251
3-(diethylsulfamoyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135401291
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 135519902
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135519926
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135520017
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135614293
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135659552
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135675886
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168277832
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168279718
N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-sulfamoylbenzamide
CID 168294077

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 135519996) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DAIUCFCXLZZLSR-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-17-8-7-14(11-18(17)24)13-20-21-19(25)15-5-4-6-16(12-15)28(26,27)22-9-2-1-3-10-22/h4-8,11-13,23-24H,1-3,9-10H2,(H,21,25)/b20-13+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135519996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).