ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H26N2O6S — CID 46295411

IUPACethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C24H26N2O6S/c1-4-30-24(27)23-16(2)20(25-17(23)3)14-26(33(28,29)19-8-6-5-7-9-19)13-18-10-11-21-22(12-18)32-15-31-21/h5-12,25H,4,13-15H2,1-3H3
InChIKeyLFNNLHVJFLPRSI-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.93
Rot. Bonds8

About ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46295411) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46295411
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Nameethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C24H26N2O6S/c1-4-30-24(27)23-16(2)20(25-17(23)3)14-26(33(28,29)19-8-6-5-7-9-19)13-18-10-11-21-22(12-18)32-15-31-21/h5-12,25H,4,13-15H2,1-3H3
InChIKeyLFNNLHVJFLPRSI-UHFFFAOYSA-N
XLogP3.93
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate 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 ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46295411) is ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LFNNLHVJFLPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-4-30-24(27)23-16(2)20(25-17(23)3)14-26(33(28,29)19-8-6-5-7-9-19)13-18-10-11-21-22(12-18)32-15-31-21/h5-12,25H,4,13-15H2,1-3H3.
What are the key properties of ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46295411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).