methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C26H35N3O6S — CID 42800594

IUPACmethyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C26H35N3O6S/c1-6-28-18(3)24(17(2)25(28)26(32)35-5)23(31)16-29(21-10-8-7-9-11-21)36(33,34)22-14-12-20(13-15-22)27-19(4)30/h12-15,21H,6-11,16H2,1-5H3,(H,27,30)
InChIKeyFZUQLAILNVDRKQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.08
Rot. Bonds9

About methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42800594) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42800594
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Namemethyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C26H35N3O6S/c1-6-28-18(3)24(17(2)25(28)26(32)35-5)23(31)16-29(21-10-8-7-9-11-21)36(33,34)22-14-12-20(13-15-22)27-19(4)30/h12-15,21H,6-11,16H2,1-5H3,(H,27,30)
InChIKeyFZUQLAILNVDRKQ-UHFFFAOYSA-N
XLogP4.08
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

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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-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093
methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130676
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677753
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
ethyl 4-[2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800610
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 4-[[2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 2909473
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679413
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(4-ethylphenyl)acetamide
CID 126013240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42800594) is methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is FZUQLAILNVDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-28-18(3)24(17(2)25(28)26(32)35-5)23(31)16-29(21-10-8-7-9-11-21)36(33,34)22-14-12-20(13-15-22)27-19(4)30/h12-15,21H,6-11,16H2,1-5H3,(H,27,30).
What are the key properties of methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42800594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).