ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C25H25ClN2O7S — CID 2411198

IUPACethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25ClN2O7S/c1-4-34-25(31)23-16(3)28-15(2)22(23)20(29)14-35-24(30)18-10-11-19(26)21(12-18)36(32,33)27-13-17-8-6-5-7-9-17/h5-12,27-28H,4,13-14H2,1-3H3
InChIKeyBMOQAKAGIUYEGD-UHFFFAOYSA-N
MW533.00 g/mol
LogP3.98
Rot. Bonds10

About ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2411198) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2411198
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Nameethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H25ClN2O7S/c1-4-34-25(31)23-16(3)28-15(2)22(23)20(29)14-35-24(30)18-10-11-19(26)21(12-18)36(32,33)27-13-17-8-6-5-7-9-17/h5-12,27-28H,4,13-14H2,1-3H3
InChIKeyBMOQAKAGIUYEGD-UHFFFAOYSA-N
XLogP3.98
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2090012
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2116789
ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2125707
ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2458474
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2539992
ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2997596
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 24687909
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 24687912
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 24980432
ethyl 4-[2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2077952
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 2105319
ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2121371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2411198) is ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BMOQAKAGIUYEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-4-34-25(31)23-16(3)28-15(2)22(23)20(29)14-35-24(30)18-10-11-19(26)21(12-18)36(32,33)27-13-17-8-6-5-7-9-17/h5-12,27-28H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 533.00 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(benzylsulfamoyl)-4-chlorobenzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).