[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C25H32ClNO5S — CID 3887722

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Cl)C1
InChIInChI=1S/C25H32ClNO5S/c1-16-3-2-6-27(14-16)33(30,31)22-10-20(4-5-21(22)26)24(29)32-15-23(28)25-11-17-7-18(12-25)9-19(8-17)13-25/h4-5,10,16-19H,2-3,6-9,11-15H2,1H3
InChIKeyIONHRCVLCWZLMO-UHFFFAOYSA-N
MW494.05 g/mol
LogP4.70
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 3887722) has the molecular formula C25H32ClNO5S and a molecular weight of 494.05 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID3887722
Molecular FormulaC25H32ClNO5S
Molecular Weight494.05 g/mol
Exact Mass493.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Cl)C1
InChIInChI=1S/C25H32ClNO5S/c1-16-3-2-6-27(14-16)33(30,31)22-10-20(4-5-21(22)26)24(29)32-15-23(28)25-11-17-7-18(12-25)9-19(8-17)13-25/h4-5,10,16-19H,2-3,6-9,11-15H2,1H3
InChIKeyIONHRCVLCWZLMO-UHFFFAOYSA-N
XLogP4.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.05
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16577398
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42984993
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 41071855
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 3887722) is [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)ccc2Cl)C1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is IONHRCVLCWZLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO5S/c1-16-3-2-6-27(14-16)33(30,31)22-10-20(4-5-21(22)26)24(29)32-15-23(28)25-11-17-7-18(12-25)9-19(8-17)13-25/h4-5,10,16-19H,2-3,6-9,11-15H2,1H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 494.05 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3887722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).