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

C23H29FN2O5S — CID 42677095

IUPACmethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C23H29FN2O5S/c1-15-21(16(2)25(3)22(15)23(28)31-4)20(27)14-26(18-8-6-5-7-9-18)32(29,30)19-12-10-17(24)11-13-19/h10-13,18H,5-9,14H2,1-4H3
InChIKeyNALDHUFIWJHNRJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.77
Rot. Bonds7

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

methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677095) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677095
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Namemethyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C23H29FN2O5S/c1-15-21(16(2)25(3)22(15)23(28)31-4)20(27)14-26(18-8-6-5-7-9-18)32(29,30)19-12-10-17(24)11-13-19/h10-13,18H,5-9,14H2,1-4H3
InChIKeyNALDHUFIWJHNRJ-UHFFFAOYSA-N
XLogP3.77
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
methyl 4-[2-[cyclohexyl-(2-methoxyacetyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676928
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
ethyl 4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822168
methyl 4-[2-[cyclohexyl-[(E)-2-phenylethenyl]sulfonylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130676
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
2-[cycloheptyl-(4-methylphenyl)sulfonylamino]acetate
CID 2095447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677095) is methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NALDHUFIWJHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-15-21(16(2)25(3)22(15)23(28)31-4)20(27)14-26(18-8-6-5-7-9-18)32(29,30)19-12-10-17(24)11-13-19/h10-13,18H,5-9,14H2,1-4H3.
What are the key properties of methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).