methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate

C24H32N2O6S — CID 42678034

IUPACmethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(C)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C24H32N2O6S/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/h9-12,19H,6-8,13-15H2,1-5H3
InChIKeyRRKUKKLULIQCBH-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.27
Rot. Bonds9

About methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate

methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42678034) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42678034
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(C)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C24H32N2O6S/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/h9-12,19H,6-8,13-15H2,1-5H3
InChIKeyRRKUKKLULIQCBH-UHFFFAOYSA-N
XLogP3.27
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42678014
methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130636
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93140374
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate
CID 42670525
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate (CID 42678034) is methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-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-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is RRKUKKLULIQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/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/h9-12,19H,6-8,13-15H2,1-5H3.
What are the key properties of methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate?
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42678034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).