dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate

C23H28N6O7S — CID 53085095

IUPACdimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H28N6O7S/c1-5-28(6-2)37(33,34)16-8-10-20-19(14-16)26-27-29(20)12-11-24-23(32)25-18-13-15(21(30)35-3)7-9-17(18)22(31)36-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,24,25,32)
InChIKeyQMKWGIOABRTIBY-UHFFFAOYSA-N
MW532.58 g/mol
LogP1.86
Rot. Bonds10

About dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 53085095) has the molecular formula C23H28N6O7S and a molecular weight of 532.58 g/mol. Its IUPAC name is dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
PubChem CID53085095
Molecular FormulaC23H28N6O7S
Molecular Weight532.58 g/mol
Exact Mass532.17
IUPAC Namedimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C23H28N6O7S/c1-5-28(6-2)37(33,34)16-8-10-20-19(14-16)26-27-29(20)12-11-24-23(32)25-18-13-15(21(30)35-3)7-9-17(18)22(31)36-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,24,25,32)
InChIKeyQMKWGIOABRTIBY-UHFFFAOYSA-N
XLogP1.86
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
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
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate (CID 53085095) is dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is QMKWGIOABRTIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O7S/c1-5-28(6-2)37(33,34)16-8-10-20-19(14-16)26-27-29(20)12-11-24-23(32)25-18-13-15(21(30)35-3)7-9-17(18)22(31)36-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,24,25,32).
What are the key properties of dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 532.58 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 53085095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).