methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C24H28N2O6S — CID 42678014

IUPACmethyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C24H28N2O6S/c1-6-26-18(4)22(17(3)23(26)24(28)31-5)21(27)15-25(14-19-8-7-13-32-19)33(29,30)20-11-9-16(2)10-12-20/h7-13H,6,14-15H2,1-5H3
InChIKeyMIDAELISKHGSHJ-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.89
Rot. Bonds9

About methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42678014) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42678014
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namemethyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C24H28N2O6S/c1-6-26-18(4)22(17(3)23(26)24(28)31-5)21(27)15-25(14-19-8-7-13-32-19)33(29,30)20-11-9-16(2)10-12-20/h7-13H,6,14-15H2,1-5H3
InChIKeyMIDAELISKHGSHJ-UHFFFAOYSA-N
XLogP3.89
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[benzenesulfonyl(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672535
ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800610
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
ethyl 1-ethyl-4-[2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674535
methyl 4-[2-[furan-2-ylmethyl(propanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675864
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
methyl 2-[(4-fluorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetate
CID 50894270
N-(4-tert-butylphenyl)-2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2415373
N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide
CID 24683473
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 7999685

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42678014) is methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MIDAELISKHGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-6-26-18(4)22(17(3)23(26)24(28)31-5)21(27)15-25(14-19-8-7-13-32-19)33(29,30)20-11-9-16(2)10-12-20/h7-13H,6,14-15H2,1-5H3.
What are the key properties of methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42678014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).