ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate

C19H23N3O4S — CID 120763928

IUPACethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1
InChIInChI=1S/C19H23N3O4S/c1-3-26-19(23)15-7-6-14(2)18(11-15)27(24,25)22-10-9-21-13-17(22)16-5-4-8-20-12-16/h4-8,11-12,17,21H,3,9-10,13H2,1-2H3
InChIKeyAYGAWCSSQSUAIC-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.90
Rot. Bonds5

About ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate

ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 120763928) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
PubChem CID120763928
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1
InChIInChI=1S/C19H23N3O4S/c1-3-26-19(23)15-7-6-14(2)18(11-15)27(24,25)22-10-9-21-13-17(22)16-5-4-8-20-12-16/h4-8,11-12,17,21H,3,9-10,13H2,1-2H3
InChIKeyAYGAWCSSQSUAIC-UHFFFAOYSA-N
XLogP1.90
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764104
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
8-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylquinoline
CID 120764072
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763942
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
1-(2-bromo-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764349
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate (CID 120763928) is ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.
What is the InChIKey of ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is AYGAWCSSQSUAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-26-19(23)15-7-6-14(2)18(11-15)27(24,25)22-10-9-21-13-17(22)16-5-4-8-20-12-16/h4-8,11-12,17,21H,3,9-10,13H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 389.48 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 120763928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).