methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate

C20H22N2O7S — CID 56543442

IUPACmethyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1O
InChIInChI=1S/C20H22N2O7S/c1-28-20(25)16-5-2-6-17(18(16)23)22-19(24)13-7-9-15(10-8-13)30(26,27)21-12-14-4-3-11-29-14/h2,5-10,14,21,23H,3-4,11-12H2,1H3,(H,22,24)
InChIKeyWXYVCSADZRXFQL-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.89
Rot. Bonds7

About methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate

methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate (PubChem CID 56543442) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate
PubChem CID56543442
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Namemethyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1O
InChIInChI=1S/C20H22N2O7S/c1-28-20(25)16-5-2-6-17(18(16)23)22-19(24)13-7-9-15(10-8-13)30(26,27)21-12-14-4-3-11-29-14/h2,5-10,14,21,23H,3-4,11-12H2,1H3,(H,22,24)
InChIKeyWXYVCSADZRXFQL-UHFFFAOYSA-N
XLogP1.89
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428385
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
N-(2,3-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 25490032
N-(2-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428408
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(2-phenoxyphenyl)benzamide
CID 25412976
N-(2,4-dimethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428381
N-(5-chloro-2-methoxyphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 3193347
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55849060

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate (CID 56543442) is methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate?
The InChIKey is WXYVCSADZRXFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-28-20(25)16-5-2-6-17(18(16)23)22-19(24)13-7-9-15(10-8-13)30(26,27)21-12-14-4-3-11-29-14/h2,5-10,14,21,23H,3-4,11-12H2,1H3,(H,22,24).
What are the key properties of methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate?
methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate has a molecular weight of 434.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 56543442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).