methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate

C16H16N2O6S — CID 108767152

IUPACmethyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(O)c1
InChIInChI=1S/C16H16N2O6S/c1-24-16(21)11-5-8-13(14(19)9-11)17-15(20)10-3-6-12(7-4-10)18-25(2,22)23/h3-9,18-19H,1-2H3,(H,17,20)
InChIKeyOOFBTHVIPOMAKP-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.80
Rot. Bonds5

About methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate

methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate (PubChem CID 108767152) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
PubChem CID108767152
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(O)c1
InChIInChI=1S/C16H16N2O6S/c1-24-16(21)11-5-8-13(14(19)9-11)17-15(20)10-3-6-12(7-4-10)18-25(2,22)23/h3-9,18-19H,1-2H3,(H,17,20)
InChIKeyOOFBTHVIPOMAKP-UHFFFAOYSA-N
XLogP1.80
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
CID 108766490
methyl 4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 967516
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
N-(4-iodo-2-methylphenyl)-4-(methanesulfonamido)benzamide
CID 1249872
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
N-(4-iodophenyl)-4-(methanesulfonamido)benzamide
CID 1289280
2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 143099197
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 3-chloro-4-(methanesulfonamido)benzoate
CID 91671526
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103
4-(methanesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 958689
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate (CID 108767152) is methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate?
The InChIKey is OOFBTHVIPOMAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-24-16(21)11-5-8-13(14(19)9-11)17-15(20)10-3-6-12(7-4-10)18-25(2,22)23/h3-9,18-19H,1-2H3,(H,17,20).
What are the key properties of methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate?
methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate has a molecular weight of 364.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate is sourced from PubChem (CID 108767152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).