methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate

C16H16N4O4S — CID 66837875

IUPACmethyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H16N4O4S/c1-20-15-8-3-11(9-14(15)18-19-20)10-17-25(22,23)13-6-4-12(5-7-13)16(21)24-2/h3-9,17H,10H2,1-2H3
InChIKeySCDFJDPOIAXHCP-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.23
Rot. Bonds5

About methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate

methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate (PubChem CID 66837875) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
PubChem CID66837875
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)nnn3C)cc1
InChIInChI=1S/C16H16N4O4S/c1-20-15-8-3-11(9-14(15)18-19-20)10-17-25(22,23)13-6-4-12(5-7-13)16(21)24-2/h3-9,17H,10H2,1-2H3
InChIKeySCDFJDPOIAXHCP-UHFFFAOYSA-N
XLogP1.23
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 26527056
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
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methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
3,5-dimethyl-N-[(1-methylbenzotriazol-5-yl)methyl]benzamide
CID 53014035
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
methyl 4-[(6-morpholin-4-yl-3-pyridinyl)methylsulfamoyl]benzoate
CID 25469683
N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 164599787
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
N-[2-(dimethylsulfamoyl)ethyl]-1-methylbenzotriazole-5-sulfonamide
CID 166239242
methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
CID 75395651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate (CID 66837875) is methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)nnn3C)cc1.
What is the InChIKey of methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate?
The InChIKey is SCDFJDPOIAXHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-20-15-8-3-11(9-14(15)18-19-20)10-17-25(22,23)13-6-4-12(5-7-13)16(21)24-2/h3-9,17H,10H2,1-2H3.
What are the key properties of methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate?
methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate has a molecular weight of 360.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylbenzotriazol-5-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 66837875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).