methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H26N2O5S — CID 42677993

IUPACmethyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(C2CC2)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C21H26N2O5S/c1-13-18(14(2)22(4)19(13)21(25)28-5)20(24)15(3)23(16-11-12-16)29(26,27)17-9-7-6-8-10-17/h6-10,15-16H,11-12H2,1-5H3
InChIKeyWFMCSHXNBSXZMX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.85
Rot. Bonds7

About methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677993) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677993
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(C2CC2)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C21H26N2O5S/c1-13-18(14(2)22(4)19(13)21(25)28-5)20(24)15(3)23(16-11-12-16)29(26,27)17-9-7-6-8-10-17/h6-10,15-16H,11-12H2,1-5H3
InChIKeyWFMCSHXNBSXZMX-UHFFFAOYSA-N
XLogP2.85
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144607
methyl 4-[(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144608
methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144626
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[(2R)-2-[(2-chlorobenzoyl)-cyclopropylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144401
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093
methyl 4-[(2S)-2-[cyclopropanecarbonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144416
methyl 4-[(2R)-2-[cyclopropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144399
methyl 1,3,5-trimethyl-4-[(2R)-2-[methyl-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]propanoyl]pyrrole-2-carboxylate
CID 11922989
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677993) is methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(C2CC2)S(=O)(=O)c2ccccc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is WFMCSHXNBSXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-18(14(2)22(4)19(13)21(25)28-5)20(24)15(3)23(16-11-12-16)29(26,27)17-9-7-6-8-10-17/h6-10,15-16H,11-12H2,1-5H3.
What are the key properties of methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).