methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

C18H17N5O7S — CID 71196168

IUPACmethyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cn2cncn2)cc(NC(=O)c2ccc(OS(=O)(=O)ON)cc2)c1
InChIInChI=1S/C18H17N5O7S/c1-28-18(25)14-6-12(9-23-11-20-10-21-23)7-15(8-14)22-17(24)13-2-4-16(5-3-13)29-31(26,27)30-19/h2-8,10-11H,9,19H2,1H3,(H,22,24)
InChIKeyKNVMMYKKSTWESD-UHFFFAOYSA-N
MW447.43 g/mol
LogP0.88
Rot. Bonds8

About methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate

methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 71196168) has the molecular formula C18H17N5O7S and a molecular weight of 447.43 g/mol. Its IUPAC name is methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID71196168
Molecular FormulaC18H17N5O7S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Namemethyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Cn2cncn2)cc(NC(=O)c2ccc(OS(=O)(=O)ON)cc2)c1
InChIInChI=1S/C18H17N5O7S/c1-28-18(25)14-6-12(9-23-11-20-10-21-23)7-15(8-14)22-17(24)13-2-4-16(5-3-13)29-31(26,27)30-19/h2-8,10-11H,9,19H2,1H3,(H,22,24)
InChIKeyKNVMMYKKSTWESD-UHFFFAOYSA-N
XLogP0.88
TPSA164.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
CID 58120149
N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24590803
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
CID 162357919
methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 161483536
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 55763737
4-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 31957653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate (CID 71196168) is methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1cc(Cn2cncn2)cc(NC(=O)c2ccc(OS(=O)(=O)ON)cc2)c1.
What is the InChIKey of methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is KNVMMYKKSTWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O7S/c1-28-18(25)14-6-12(9-23-11-20-10-21-23)7-15(8-14)22-17(24)13-2-4-16(5-3-13)29-31(26,27)30-19/h2-8,10-11H,9,19H2,1H3,(H,22,24).
What are the key properties of methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate?
methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 447.43 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 71196168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).