3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

C19H27NO6S — CID 43028418

IUPAC3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(C)=O)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C19H27NO6S/c1-12-8-13(2)11-20(10-12)27(23,24)18-9-16(6-7-17(18)25-5)19(22)26-15(4)14(3)21/h6-7,9,12-13,15H,8,10-11H2,1-5H3
InChIKeyVOZJQZFLDFBBRJ-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.50
Rot. Bonds6

About 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate

3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (PubChem CID 43028418) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
PubChem CID43028418
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(C)=O)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C19H27NO6S/c1-12-8-13(2)11-20(10-12)27(23,24)18-9-16(6-7-17(18)25-5)19(22)26-15(4)14(3)21/h6-7,9,12-13,15H,8,10-11H2,1-5H3
InChIKeyVOZJQZFLDFBBRJ-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 55373823
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56547072
N-cyclohexyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55334509
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42963448
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
[2-(4-fluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028377

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The IUPAC name of 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate (CID 43028418) is 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate.
What is the SMILES notation for 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The canonical SMILES for 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(C)=O)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
The InChIKey is VOZJQZFLDFBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-12-8-13(2)11-20(10-12)27(23,24)18-9-16(6-7-17(18)25-5)19(22)26-15(4)14(3)21/h6-7,9,12-13,15H,8,10-11H2,1-5H3.
What are the key properties of 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate?
3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate has a molecular weight of 397.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 43028418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).