methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate

C19H21ClN2O4S — CID 8757915

IUPACmethyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-26-19(23)16-5-2-4-15(12-16)14-21-8-10-22(11-9-21)27(24,25)18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyYPNSLLMOOPNAPR-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.63
Rot. Bonds5

About methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate

methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (PubChem CID 8757915) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
PubChem CID8757915
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Namemethyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-26-19(23)16-5-2-4-15(12-16)14-21-8-10-22(11-9-21)27(24,25)18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyYPNSLLMOOPNAPR-UHFFFAOYSA-N
XLogP2.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971821
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate (CID 8757915) is methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
The InChIKey is YPNSLLMOOPNAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-19(23)16-5-2-4-15(12-16)14-21-8-10-22(11-9-21)27(24,25)18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate?
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate has a molecular weight of 408.91 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 8757915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).