methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

C18H22ClN3O5S — CID 120763532

IUPACmethyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C18H21N3O5S.ClH/c1-25-16-6-5-13(18(22)26-2)10-17(16)27(23,24)21-9-8-20-12-15(21)14-4-3-7-19-11-14;/h3-7,10-11,15,20H,8-9,12H2,1-2H3;1H
InChIKeyDDIJXGUSBWLTPB-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 120763532) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID120763532
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C18H21N3O5S.ClH/c1-25-16-6-5-13(18(22)26-2)10-17(16)27(23,24)21-9-8-20-12-15(21)14-4-3-7-19-11-14;/h3-7,10-11,15,20H,8-9,12H2,1-2H3;1H
InChIKeyDDIJXGUSBWLTPB-UHFFFAOYSA-N
XLogP1.63
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763928
methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
CID 120764221
methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120764245
3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120876714
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
CID 120767725
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120894856
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (CID 120763532) is methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.Cl.
What is the InChIKey of methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is DDIJXGUSBWLTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S.ClH/c1-25-16-6-5-13(18(22)26-2)10-17(16)27(23,24)21-9-8-20-12-15(21)14-4-3-7-19-11-14;/h3-7,10-11,15,20H,8-9,12H2,1-2H3;1H.
What are the key properties of methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 427.91 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).