[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C22H32N2O5S — CID 16501656

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCCCC3C)cc2)C1
InChIInChI=1S/C22H32N2O5S/c1-16-12-17(2)14-23(13-16)30(27,28)20-9-7-19(8-10-20)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-10,16-18H,4-6,11-15H2,1-3H3
InChIKeyAECXNSTZZFITJN-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.91
Rot. Bonds5

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16501656) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16501656
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCCCC3C)cc2)C1
InChIInChI=1S/C22H32N2O5S/c1-16-12-17(2)14-23(13-16)30(27,28)20-9-7-19(8-10-20)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-10,16-18H,4-6,11-15H2,1-3H3
InChIKeyAECXNSTZZFITJN-UHFFFAOYSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197127
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-(aminomethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119469447
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981241
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 41124161
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678609
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 16501656) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCCCC3C)cc2)C1.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is AECXNSTZZFITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16-12-17(2)14-23(13-16)30(27,28)20-9-7-19(8-10-20)22(26)29-15-21(25)24-11-5-4-6-18(24)3/h7-10,16-18H,4-6,11-15H2,1-3H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 436.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16501656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).