N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide

C20H23N3O7S — CID 135519926

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1O
InChIInChI=1S/C20H23N3O7S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-4-3-5-16(12-15)31(26,27)23-6-8-30-9-7-23/h3-5,10-13,24H,6-9H2,1-2H3,(H,22,25)/b21-13+
InChIKeyDHSDFCAPMAWHFI-FYJGNVAPSA-N
MW449.49 g/mol
LogP1.19
Rot. Bonds7

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 135519926) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID135519926
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1O
InChIInChI=1S/C20H23N3O7S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-4-3-5-16(12-15)31(26,27)23-6-8-30-9-7-23/h3-5,10-13,24H,6-9H2,1-2H3,(H,22,25)/b21-13+
InChIKeyDHSDFCAPMAWHFI-FYJGNVAPSA-N
XLogP1.19
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 135401277
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)-(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-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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2517333
3-morpholin-4-ylsulfonyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6900508
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide (CID 135519926) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide is COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is DHSDFCAPMAWHFI-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-28-17-10-14(11-18(29-2)19(17)24)13-21-22-20(25)15-4-3-5-16(12-15)31(26,27)23-6-8-30-9-7-23/h3-5,10-13,24H,6-9H2,1-2H3,(H,22,25)/b21-13+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 449.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 135519926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).