dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

C16H22N2O6S — CID 119980073

IUPACdimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O6S/c1-17-13-4-6-18(7-5-13)25(21,22)14-9-11(15(19)23-2)8-12(10-14)16(20)24-3/h8-10,13,17H,4-7H2,1-3H3
InChIKeyLFJCMHPYYVABAB-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.63
Rot. Bonds5

About dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 119980073) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID119980073
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namedimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C16H22N2O6S/c1-17-13-4-6-18(7-5-13)25(21,22)14-9-11(15(19)23-2)8-12(10-14)16(20)24-3/h8-10,13,17H,4-7H2,1-3H3
InChIKeyLFJCMHPYYVABAB-UHFFFAOYSA-N
XLogP0.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 120710109
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 119980073) is dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is CNC1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)CC1.
What is the InChIKey of dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is LFJCMHPYYVABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-17-13-4-6-18(7-5-13)25(21,22)14-9-11(15(19)23-2)8-12(10-14)16(20)24-3/h8-10,13,17H,4-7H2,1-3H3.
What are the key properties of dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 370.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 119980073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).