methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate

C15H19ClN2O6S — CID 47084546

IUPACmethyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19ClN2O6S/c1-23-15(20)12-9-11(16)3-4-13(12)24-10-14(19)17-5-7-18(8-6-17)25(2,21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyLVVGICLZXMSBGA-UHFFFAOYSA-N
MW390.85 g/mol
LogP0.61
Rot. Bonds5

About methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate

methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 47084546) has the molecular formula C15H19ClN2O6S and a molecular weight of 390.85 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate
PubChem CID47084546
Molecular FormulaC15H19ClN2O6S
Molecular Weight390.85 g/mol
Exact Mass390.07
IUPAC Namemethyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H19ClN2O6S/c1-23-15(20)12-9-11(16)3-4-13(12)24-10-14(19)17-5-7-18(8-6-17)25(2,21)22/h3-4,9H,5-8,10H2,1-2H3
InChIKeyLVVGICLZXMSBGA-UHFFFAOYSA-N
XLogP0.61
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 97430729
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 33483989
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate (CID 47084546) is methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate is COC(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is LVVGICLZXMSBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O6S/c1-23-15(20)12-9-11(16)3-4-13(12)24-10-14(19)17-5-7-18(8-6-17)25(2,21)22/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate?
methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 390.85 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 47084546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).