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

C18H19N3O5S — CID 135614293

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19N3O5S/c22-16-7-6-13(10-17(16)23)12-19-20-18(24)14-4-3-5-15(11-14)27(25,26)21-8-1-2-9-21/h3-7,10-12,22-23H,1-2,8-9H2,(H,20,24)/b19-12+
InChIKeyCVZIFIINTGFMTB-XDHOZWIPSA-N
MW389.43 g/mol
LogP1.65
Rot. Bonds5

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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 135614293) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID135614293
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19N3O5S/c22-16-7-6-13(10-17(16)23)12-19-20-18(24)14-4-3-5-15(11-14)27(25,26)21-8-1-2-9-21/h3-7,10-12,22-23H,1-2,8-9H2,(H,20,24)/b19-12+
InChIKeyCVZIFIINTGFMTB-XDHOZWIPSA-N
XLogP1.65
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.65
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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135520017
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135659552
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
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2517333
3-(diethylsulfamoyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6900560
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907604
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 135519996

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 135614293) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CVZIFIINTGFMTB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-16-7-6-13(10-17(16)23)12-19-20-18(24)14-4-3-5-15(11-14)27(25,26)21-8-1-2-9-21/h3-7,10-12,22-23H,1-2,8-9H2,(H,20,24)/b19-12+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 1.65, 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-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135614293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).