[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate

C19H27ClN2O5S — CID 2609330

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc2Cl)C1
InChIInChI=1S/C19H27ClN2O5S/c1-13-6-5-9-22(11-13)28(25,26)16-10-14(7-8-15(16)20)18(24)27-12-17(23)21-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyALHXAUWGZXHEQB-ZDUSSCGKSA-N
MW430.95 g/mol
LogP2.83
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 2609330) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID2609330
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc2Cl)C1
InChIInChI=1S/C19H27ClN2O5S/c1-13-6-5-9-22(11-13)28(25,26)16-10-14(7-8-15(16)20)18(24)27-12-17(23)21-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyALHXAUWGZXHEQB-ZDUSSCGKSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[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-[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
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504076
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate (CID 2609330) is [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc2Cl)C1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is ALHXAUWGZXHEQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-13-6-5-9-22(11-13)28(25,26)16-10-14(7-8-15(16)20)18(24)27-12-17(23)21-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 430.95 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2609330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).