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

C23H30N2O5S — CID 42677093

IUPACmethyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C23H30N2O5S/c1-16-21(17(2)24(3)22(16)23(27)30-4)20(26)15-25(18-11-7-5-8-12-18)31(28,29)19-13-9-6-10-14-19/h6,9-10,13-14,18H,5,7-8,11-12,15H2,1-4H3
InChIKeyCCSSTPGAYZLNLX-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.63
Rot. Bonds7

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

methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677093) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677093
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C23H30N2O5S/c1-16-21(17(2)24(3)22(16)23(27)30-4)20(26)15-25(18-11-7-5-8-12-18)31(28,29)19-13-9-6-10-14-19/h6,9-10,13-14,18H,5,7-8,11-12,15H2,1-4H3
InChIKeyCCSSTPGAYZLNLX-UHFFFAOYSA-N
XLogP3.63
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677095
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993
methyl 4-[2-[cyclohexyl-(2-methoxyacetyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676928
methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130676
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
ethyl 4-[2-[cyclopropyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130659
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677093) is methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is CCSSTPGAYZLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-16-21(17(2)24(3)22(16)23(27)30-4)20(26)15-25(18-11-7-5-8-12-18)31(28,29)19-13-9-6-10-14-19/h6,9-10,13-14,18H,5,7-8,11-12,15H2,1-4H3.
What are the key properties of methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.63, 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(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).