methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H25N5O6S — CID 31471997

IUPACmethyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c2c1
InChIInChI=1S/C20H25N5O6S/c1-6-24(7-2)32(28,29)14-8-9-15-16(10-14)25(23-22-15)31-11-17(26)19-12(3)18(13(4)21-19)20(27)30-5/h8-10,21H,6-7,11H2,1-5H3
InChIKeyUPPCFAQUWAJHSZ-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.50
Rot. Bonds9

About methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 31471997) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID31471997
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Namemethyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c2c1
InChIInChI=1S/C20H25N5O6S/c1-6-24(7-2)32(28,29)14-8-9-15-16(10-14)25(23-22-15)31-11-17(26)19-12(3)18(13(4)21-19)20(27)30-5/h8-10,21H,6-7,11H2,1-5H3
InChIKeyUPPCFAQUWAJHSZ-UHFFFAOYSA-N
XLogP1.50
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 5-[2-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41383228
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
ethyl 5-[2-[3-(diethylsulfamoyl)-4-fluorobenzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16529906
2-O-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 29155974
2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 18285374
2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxy-N-(4-phenylbutan-2-yl)propanamide
CID 42977235
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
N-(4-bromo-3-methylphenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 2515806
N-(3,4-difluorophenyl)-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetamide
CID 7696381
4-[[2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]amino]-N,N-dimethylbenzamide
CID 24607409
N-(3,4-difluorophenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7701498
N-[(4-chlorophenyl)methyl]-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7919325

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 31471997) is methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)c2c1.
What is the InChIKey of methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UPPCFAQUWAJHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-6-24(7-2)32(28,29)14-8-9-15-16(10-14)25(23-22-15)31-11-17(26)19-12(3)18(13(4)21-19)20(27)30-5/h8-10,21H,6-7,11H2,1-5H3.
What are the key properties of methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[6-(diethylsulfamoyl)benzotriazol-1-yl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31471997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).