methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C23H32N2O5S — CID 42679530

IUPACmethyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H32N2O5S/c1-8-24-17(5)20(16(4)21(24)23(27)30-7)22(26)18(6)25(14-15(2)3)31(28,29)19-12-10-9-11-13-19/h9-13,15,18H,8,14H2,1-7H3
InChIKeyMLPBOLUOXBCHCG-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.83
Rot. Bonds9

About methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679530) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679530
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Namemethyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H32N2O5S/c1-8-24-17(5)20(16(4)21(24)23(27)30-7)22(26)18(6)25(14-15(2)3)31(28,29)19-12-10-9-11-13-19/h9-13,15,18H,8,14H2,1-7H3
InChIKeyMLPBOLUOXBCHCG-UHFFFAOYSA-N
XLogP3.83
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42679530) is methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MLPBOLUOXBCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-8-24-17(5)20(16(4)21(24)23(27)30-7)22(26)18(6)25(14-15(2)3)31(28,29)19-12-10-9-11-13-19/h9-13,15,18H,8,14H2,1-7H3.
What are the key properties of methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).