dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate

C21H22ClFN2O6S — CID 55361758

IUPACdimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C21H22ClFN2O6S/c1-30-20(26)14-6-7-15(21(27)31-2)19(12-14)32(28,29)25-10-8-24(9-11-25)13-16-17(22)4-3-5-18(16)23/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHHWVNIKCZFUPJC-UHFFFAOYSA-N
MW484.93 g/mol
LogP2.56
Rot. Bonds6

About dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate (PubChem CID 55361758) has the molecular formula C21H22ClFN2O6S and a molecular weight of 484.93 g/mol. Its IUPAC name is dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
PubChem CID55361758
Molecular FormulaC21H22ClFN2O6S
Molecular Weight484.93 g/mol
Exact Mass484.09
IUPAC Namedimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C21H22ClFN2O6S/c1-30-20(26)14-6-7-15(21(27)31-2)19(12-14)32(28,29)25-10-8-24(9-11-25)13-16-17(22)4-3-5-18(16)23/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHHWVNIKCZFUPJC-UHFFFAOYSA-N
XLogP2.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate (CID 55361758) is dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is HHWVNIKCZFUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O6S/c1-30-20(26)14-6-7-15(21(27)31-2)19(12-14)32(28,29)25-10-8-24(9-11-25)13-16-17(22)4-3-5-18(16)23/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 484.93 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 55361758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).