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

C25H28N2O6S — CID 53092018

IUPACethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C25H28N2O6S/c1-5-31-25(28)24-17(3)21(18(4)26-24)14-27(34(29,30)20-9-6-16(2)7-10-20)13-19-8-11-22-23(12-19)33-15-32-22/h6-12,26H,5,13-15H2,1-4H3
InChIKeyVSAGRBXIUPMCSJ-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.24
Rot. Bonds8

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

ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53092018) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53092018
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Nameethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C25H28N2O6S/c1-5-31-25(28)24-17(3)21(18(4)26-24)14-27(34(29,30)20-9-6-16(2)7-10-20)13-19-8-11-22-23(12-19)33-15-32-22/h6-12,26H,5,13-15H2,1-4H3
InChIKeyVSAGRBXIUPMCSJ-UHFFFAOYSA-N
XLogP4.24
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295411
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091701
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091964
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53092018) is ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VSAGRBXIUPMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-5-31-25(28)24-17(3)21(18(4)26-24)14-27(34(29,30)20-9-6-16(2)7-10-20)13-19-8-11-22-23(12-19)33-15-32-22/h6-12,26H,5,13-15H2,1-4H3.
What are the key properties of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53092018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).