[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C20H23ClN2O6S — CID 24687912

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H23ClN2O6S/c1-12-8-16(13(2)23(12)10-15-4-3-7-28-15)18(24)11-29-20(25)14-5-6-17(21)19(9-14)30(22,26)27/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H2,22,26,27)
InChIKeyBWKQDSAKZKLKNK-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.62
Rot. Bonds7

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 24687912) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID24687912
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H23ClN2O6S/c1-12-8-16(13(2)23(12)10-15-4-3-7-28-15)18(24)11-29-20(25)14-5-6-17(21)19(9-14)30(22,26)27/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H2,22,26,27)
InChIKeyBWKQDSAKZKLKNK-UHFFFAOYSA-N
XLogP2.62
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 24687912) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is BWKQDSAKZKLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-12-8-16(13(2)23(12)10-15-4-3-7-28-15)18(24)11-29-20(25)14-5-6-17(21)19(9-14)30(22,26)27/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H2,22,26,27).
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 454.93 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 24687912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).