methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate

C15H22N2O4S — CID 47034018

IUPACmethyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C15H22N2O4S/c1-16(2)13-7-9-17(10-8-13)22(19,20)14-6-4-5-12(11-14)15(18)21-3/h4-6,11,13H,7-10H2,1-3H3
InChIKeyPNNCKGTZYIYNNN-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.19
Rot. Bonds4

About methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate

methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate (PubChem CID 47034018) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
PubChem CID47034018
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C15H22N2O4S/c1-16(2)13-7-9-17(10-8-13)22(19,20)14-6-4-5-12(11-14)15(18)21-3/h4-6,11,13H,7-10H2,1-3H3
InChIKeyPNNCKGTZYIYNNN-UHFFFAOYSA-N
XLogP1.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
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methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
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methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
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methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
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methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
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methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
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N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate (CID 47034018) is methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCC(N(C)C)CC2)c1.
What is the InChIKey of methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is PNNCKGTZYIYNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-16(2)13-7-9-17(10-8-13)22(19,20)14-6-4-5-12(11-14)15(18)21-3/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate?
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 47034018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).