methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate

C20H24N6O5S — CID 53085100

IUPACmethyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H24N6O5S/c1-13-5-7-15(19(27)31-4)16(11-13)22-20(28)21-9-10-26-18-8-6-14(12-17(18)23-24-26)32(29,30)25(2)3/h5-8,11-12H,9-10H2,1-4H3,(H2,21,22,28)
InChIKeyBGRNSXHTKKGDLN-UHFFFAOYSA-N
MW460.52 g/mol
LogP1.60
Rot. Bonds7

About methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate

methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate (PubChem CID 53085100) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
PubChem CID53085100
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H24N6O5S/c1-13-5-7-15(19(27)31-4)16(11-13)22-20(28)21-9-10-26-18-8-6-14(12-17(18)23-24-26)32(29,30)25(2)3/h5-8,11-12H,9-10H2,1-4H3,(H2,21,22,28)
InChIKeyBGRNSXHTKKGDLN-UHFFFAOYSA-N
XLogP1.60
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53085095
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53084988
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110987
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate?
The IUPAC name of methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate (CID 53085100) is methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate?
The InChIKey is BGRNSXHTKKGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-13-5-7-15(19(27)31-4)16(11-13)22-20(28)21-9-10-26-18-8-6-14(12-17(18)23-24-26)32(29,30)25(2)3/h5-8,11-12H,9-10H2,1-4H3,(H2,21,22,28).
What are the key properties of methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate?
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate has a molecular weight of 460.52 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate is sourced from PubChem (CID 53085100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).