N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H21N3O5S — CID 135717147

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIInChI=1S/C19H21N3O5S/c1-27-18-11-14(7-8-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+
InChIKeyADVTVMBCQMOGQU-DEDYPNTBSA-N
MW403.46 g/mol
LogP1.95
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 135717147) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID135717147
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIInChI=1S/C19H21N3O5S/c1-27-18-11-14(7-8-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+
InChIKeyADVTVMBCQMOGQU-DEDYPNTBSA-N
XLogP1.95
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

[4-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872668
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2340624
3-[[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 135401277
[2-methoxy-5-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872919
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 16555854
3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide
CID 42912394
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 135717147) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ADVTVMBCQMOGQU-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-27-18-11-14(7-8-17(18)23)13-20-21-19(24)15-5-4-6-16(12-15)28(25,26)22-9-2-3-10-22/h4-8,11-13,23H,2-3,9-10H2,1H3,(H,21,24)/b20-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135717147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).