methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate

C15H22N2O4S — CID 120715034

IUPACmethyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)C1
InChIInChI=1S/C15H22N2O4S/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(10-17)16-2/h6-7,9,12,16H,4-5,8,10H2,1-3H3
InChIKeyANOFDJIZHIUUMQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.15
Rot. Bonds4

About methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate

methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate (PubChem CID 120715034) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
PubChem CID120715034
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)C1
InChIInChI=1S/C15H22N2O4S/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(10-17)16-2/h6-7,9,12,16H,4-5,8,10H2,1-3H3
InChIKeyANOFDJIZHIUUMQ-UHFFFAOYSA-N
XLogP1.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 119959935
1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714488
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
N-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 120715329
1-[4-(methoxymethyl)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715228
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715200
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
3-[3-(methylamino)piperidin-1-yl]sulfonylbenzamide
CID 120715451
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119980179

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate (CID 120715034) is methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate is CNC1CCCN(S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)C1.
What is the InChIKey of methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is ANOFDJIZHIUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11-6-7-13(9-14(11)15(18)21-3)22(19,20)17-8-4-5-12(10-17)16-2/h6-7,9,12,16H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate?
methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 120715034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).