methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate

C18H19N5O7S — CID 75395651

IUPACmethyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)ccc1OC
InChIInChI=1S/C18H19N5O7S/c1-29-16-6-3-11(7-13(16)18(25)30-2)9-19-17(24)10-20-31(27,28)12-4-5-15-14(8-12)21-22-23(15)26/h3-8,20,26H,9-10H2,1-2H3,(H,19,24)
InChIKeyQIRJACGKDACNLF-UHFFFAOYSA-N
MW449.45 g/mol
LogP0.06
Rot. Bonds8

About methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate (PubChem CID 75395651) has the molecular formula C18H19N5O7S and a molecular weight of 449.45 g/mol. Its IUPAC name is methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
PubChem CID75395651
Molecular FormulaC18H19N5O7S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Namemethyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)ccc1OC
InChIInChI=1S/C18H19N5O7S/c1-29-16-6-3-11(7-13(16)18(25)30-2)9-19-17(24)10-20-31(27,28)12-4-5-15-14(8-12)21-22-23(15)26/h3-8,20,26H,9-10H2,1-2H3,(H,19,24)
InChIKeyQIRJACGKDACNLF-UHFFFAOYSA-N
XLogP0.06
TPSA161.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-(methanesulfonamidomethyl)-2-methoxybenzoate
CID 51179291
methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
CID 66837875
methyl 5-[[(3,4-dichlorophenyl)methylsulfonylamino]methyl]-2-methoxybenzoate
CID 56581815
methyl 5-[[[5-(diethylsulfamoyl)-2-methoxybenzoyl]amino]methyl]-2-methoxybenzoate
CID 55650630
[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
CID 92845366
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
methyl 2-methoxy-5-[[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoate
CID 18158808
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
methyl 2-methoxy-5-[[3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoylamino]methyl]benzoate
CID 17481251
N-[(4-methoxyphenyl)methyl]-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112992797

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate (CID 75395651) is methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)ccc1OC.
What is the InChIKey of methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is QIRJACGKDACNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7S/c1-29-16-6-3-11(7-13(16)18(25)30-2)9-19-17(24)10-20-31(27,28)12-4-5-15-14(8-12)21-22-23(15)26/h3-8,20,26H,9-10H2,1-2H3,(H,19,24).
What are the key properties of methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 449.45 g/mol, XLogP of 0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 75395651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).