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

C21H28N2O5S — CID 93144626

IUPACmethyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-7-13-23(29(26,27)17-11-9-8-10-12-17)16(4)20(24)18-14(2)19(21(25)28-6)22(5)15(18)3/h8-12,16H,7,13H2,1-6H3/t16-/m0/s1
InChIKeySNCZTFGVYXKTJE-INIZCTEOSA-N
MW420.53 g/mol
LogP3.10
Rot. Bonds8

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

methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144626) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144626
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Namemethyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-7-13-23(29(26,27)17-11-9-8-10-12-17)16(4)20(24)18-14(2)19(21(25)28-6)22(5)15(18)3/h8-12,16H,7,13H2,1-6H3/t16-/m0/s1
InChIKeySNCZTFGVYXKTJE-INIZCTEOSA-N
XLogP3.10
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.10
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-[2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679539
methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145574
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130139
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144626) is methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is SNCZTFGVYXKTJE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-7-13-23(29(26,27)17-11-9-8-10-12-17)16(4)20(24)18-14(2)19(21(25)28-6)22(5)15(18)3/h8-12,16H,7,13H2,1-6H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).