(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

C18H24ClNO6S — CID 24530164

IUPAC(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)OC(C)C)ccc2Cl)C1
InChIInChI=1S/C18H24ClNO6S/c1-12(2)26-17(21)11-25-18(22)14-6-7-15(19)16(9-14)27(23,24)20-8-4-5-13(3)10-20/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyBMVGZAVNVVZIMV-UHFFFAOYSA-N
MW417.91 g/mol
LogP2.87
Rot. Bonds6

About (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate

(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 24530164) has the molecular formula C18H24ClNO6S and a molecular weight of 417.91 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID24530164
Molecular FormulaC18H24ClNO6S
Molecular Weight417.91 g/mol
Exact Mass417.10
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)OC(C)C)ccc2Cl)C1
InChIInChI=1S/C18H24ClNO6S/c1-12(2)26-17(21)11-25-18(22)14-6-7-15(19)16(9-14)27(23,24)20-8-4-5-13(3)10-20/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyBMVGZAVNVVZIMV-UHFFFAOYSA-N
XLogP2.87
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(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-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[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
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16577398
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 24530164) is (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)OC(C)C)ccc2Cl)C1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is BMVGZAVNVVZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6S/c1-12(2)26-17(21)11-25-18(22)14-6-7-15(19)16(9-14)27(23,24)20-8-4-5-13(3)10-20/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate?
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 417.91 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24530164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).