methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C26H34N2O5S — CID 46130676

IUPACmethyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)/C=C/c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C26H34N2O5S/c1-5-27-20(3)24(19(2)25(27)26(30)33-4)23(29)18-28(22-14-10-7-11-15-22)34(31,32)17-16-21-12-8-6-9-13-21/h6,8-9,12-13,16-17,22H,5,7,10-11,14-15,18H2,1-4H3/b17-16+
InChIKeyOZKTXSRHMKGGEJ-WUKNDPDISA-N
MW486.63 g/mol
LogP4.73
Rot. Bonds9

About methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 46130676) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID46130676
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Namemethyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)/C=C/c2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C26H34N2O5S/c1-5-27-20(3)24(19(2)25(27)26(30)33-4)23(29)18-28(22-14-10-7-11-15-22)34(31,32)17-16-21-12-8-6-9-13-21/h6,8-9,12-13,16-17,22H,5,7,10-11,14-15,18H2,1-4H3/b17-16+
InChIKeyOZKTXSRHMKGGEJ-WUKNDPDISA-N
XLogP4.73
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 46130676) is methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)/C=C/c2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is OZKTXSRHMKGGEJ-WUKNDPDISA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-5-27-20(3)24(19(2)25(27)26(30)33-4)23(29)18-28(22-14-10-7-11-15-22)34(31,32)17-16-21-12-8-6-9-13-21/h6,8-9,12-13,16-17,22H,5,7,10-11,14-15,18H2,1-4H3/b17-16+.
What are the key properties of methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).