methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate

C13H17FN2O4S — CID 110818499

IUPACmethyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-10-9-11(3-4-12(10)14)21(18,19)16-7-5-15(6-8-16)13(17)20-2/h3-4,9H,5-8H2,1-2H3
InChIKeyRAVBFUZOXHAVCK-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.21
Rot. Bonds2

About methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818499) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID110818499
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-10-9-11(3-4-12(10)14)21(18,19)16-7-5-15(6-8-16)13(17)20-2/h3-4,9H,5-8H2,1-2H3
InChIKeyRAVBFUZOXHAVCK-UHFFFAOYSA-N
XLogP1.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
N-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 110726948

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 110818499) is methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is RAVBFUZOXHAVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-10-9-11(3-4-12(10)14)21(18,19)16-7-5-15(6-8-16)13(17)20-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).