methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate

C19H23N3O4S — CID 120763641

IUPACmethyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1
InChIInChI=1S/C19H23N3O4S/c1-13-9-16(19(23)26-3)10-18(14(13)2)27(24,25)22-8-7-21-12-17(22)15-5-4-6-20-11-15/h4-6,9-11,17,21H,7-8,12H2,1-3H3
InChIKeyWOCCZNADFLCNNF-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.82
Rot. Bonds4

About methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate

methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 120763641) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
PubChem CID120763641
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namemethyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1
InChIInChI=1S/C19H23N3O4S/c1-13-9-16(19(23)26-3)10-18(14(13)2)27(24,25)22-8-7-21-12-17(22)15-5-4-6-20-11-15/h4-6,9-11,17,21H,7-8,12H2,1-3H3
InChIKeyWOCCZNADFLCNNF-UHFFFAOYSA-N
XLogP1.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
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
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763942
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764104
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 methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate (CID 120763641) is methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCNCC2c2cccnc2)c1.
What is the InChIKey of methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is WOCCZNADFLCNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-13-9-16(19(23)26-3)10-18(14(13)2)27(24,25)22-8-7-21-12-17(22)15-5-4-6-20-11-15/h4-6,9-11,17,21H,7-8,12H2,1-3H3.
What are the key properties of methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate?
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 389.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 120763641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).