ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate

C16H23NO4S — CID 1460101

IUPACethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C16H23NO4S/c1-4-21-16(18)14-8-10-15(11-9-14)22(19,20)17-12(2)6-5-7-13(17)3/h8-13H,4-7H2,1-3H3/t12-,13+
InChIKeyRCJJPNGQXKFBMM-BETUJISGSA-N
MW325.43 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate

ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 1460101) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID1460101
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C16H23NO4S/c1-4-21-16(18)14-8-10-15(11-9-14)22(19,20)17-12(2)6-5-7-13(17)3/h8-13H,4-7H2,1-3H3/t12-,13+
InChIKeyRCJJPNGQXKFBMM-BETUJISGSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6R)-1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperidine
CID 40514291
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42992372
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969997
ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120716936
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N,N-diethylbenzenesulfonamide
CID 3226861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 1460101) is ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is RCJJPNGQXKFBMM-BETUJISGSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-4-21-16(18)14-8-10-15(11-9-14)22(19,20)17-12(2)6-5-7-13(17)3/h8-13H,4-7H2,1-3H3/t12-,13+.
What are the key properties of ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate?
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 325.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 1460101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).