methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate

C15H22N2O4S — CID 120725425

IUPACmethyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCNC(C)C1C
InChIInChI=1S/C15H22N2O4S/c1-10-5-6-14(13(9-10)15(18)21-4)22(19,20)17-8-7-16-11(2)12(17)3/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyCINYZAZSBOKEGV-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.15
Rot. Bonds3

About methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate

methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate (PubChem CID 120725425) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate
PubChem CID120725425
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1S(=O)(=O)N1CCNC(C)C1C
InChIInChI=1S/C15H22N2O4S/c1-10-5-6-14(13(9-10)15(18)21-4)22(19,20)17-8-7-16-11(2)12(17)3/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyCINYZAZSBOKEGV-UHFFFAOYSA-N
XLogP1.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725689
methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
CID 120726046
methyl 5-methyl-2-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120726210
1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725545
1-(2,4-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725527
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
1-(2,5-difluorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725989
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
CID 120779111
N-[2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methoxyphenyl]ethanesulfonamide
CID 120725841
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dimethylpiperazine
CID 120725851

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate?
The IUPAC name of methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate (CID 120725425) is methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate.
What is the SMILES notation for methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate?
The canonical SMILES for methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate is COC(=O)c1cc(C)ccc1S(=O)(=O)N1CCNC(C)C1C.
What is the InChIKey of methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate?
The InChIKey is CINYZAZSBOKEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-5-6-14(13(9-10)15(18)21-4)22(19,20)17-8-7-16-11(2)12(17)3/h5-6,9,11-12,16H,7-8H2,1-4H3.
What are the key properties of methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate?
methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dimethylpiperazin-1-yl)sulfonyl-5-methylbenzoate is sourced from PubChem (CID 120725425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).