dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate

C23H26N6O7S — CID 53084988

IUPACdimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N6O7S/c1-35-21(30)15-5-7-17(22(31)36-2)18(13-15)25-23(32)24-9-12-29-20-8-6-16(14-19(20)26-27-29)37(33,34)28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,24,25,32)
InChIKeyXBSXWOPGUAJQFB-UHFFFAOYSA-N
MW530.56 g/mol
LogP1.61
Rot. Bonds8

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

dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 53084988) has the molecular formula C23H26N6O7S and a molecular weight of 530.56 g/mol. Its IUPAC name is dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
PubChem CID53084988
Molecular FormulaC23H26N6O7S
Molecular Weight530.56 g/mol
Exact Mass530.16
IUPAC Namedimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N6O7S/c1-35-21(30)15-5-7-17(22(31)36-2)18(13-15)25-23(32)24-9-12-29-20-8-6-16(14-19(20)26-27-29)37(33,34)28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,24,25,32)
InChIKeyXBSXWOPGUAJQFB-UHFFFAOYSA-N
XLogP1.61
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53085095
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
1-[(3-methoxyphenyl)methyl]-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110881
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate (CID 53084988) is dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is XBSXWOPGUAJQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O7S/c1-35-21(30)15-5-7-17(22(31)36-2)18(13-15)25-23(32)24-9-12-29-20-8-6-16(14-19(20)26-27-29)37(33,34)28-10-3-4-11-28/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,24,25,32).
What are the key properties of dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 530.56 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 53084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).