methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

C18H22FN3O4S — CID 53069077

IUPACmethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C
InChIInChI=1S/C18H22FN3O4S/c1-13-17(12-16(20(13)2)18(23)26-3)27(24,25)22-10-8-21(9-11-22)15-6-4-14(19)5-7-15/h4-7,12H,8-11H2,1-3H3
InChIKeyFKOPDSSIDIYFQL-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.77
Rot. Bonds4

About methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate

methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069077) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069077
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C
InChIInChI=1S/C18H22FN3O4S/c1-13-17(12-16(20(13)2)18(23)26-3)27(24,25)22-10-8-21(9-11-22)15-6-4-14(19)5-7-15/h4-7,12H,8-11H2,1-3H3
InChIKeyFKOPDSSIDIYFQL-UHFFFAOYSA-N
XLogP1.77
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
CID 53068718
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 6464219
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 53068736
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate (CID 53069077) is methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is FKOPDSSIDIYFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-13-17(12-16(20(13)2)18(23)26-3)27(24,25)22-10-8-21(9-11-22)15-6-4-14(19)5-7-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).