[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C14H18ClNO5S — CID 2502676

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-14(2,3)16-12(17)8-21-13(18)10-7-9(22(4,19)20)5-6-11(10)15/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyIHLRWZGXJFZQRH-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.82
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502676) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502676
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H18ClNO5S/c1-14(2,3)16-12(17)8-21-13(18)10-7-9(22(4,19)20)5-6-11(10)15/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyIHLRWZGXJFZQRH-UHFFFAOYSA-N
XLogP1.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
N-[2-(tert-butylamino)-2-oxoethyl]-2-chloro-N-ethyl-5-methylsulfonylbenzamide
CID 31289717
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2502676) is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CC(C)(C)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is IHLRWZGXJFZQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-14(2,3)16-12(17)8-21-13(18)10-7-9(22(4,19)20)5-6-11(10)15/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 347.82 g/mol, XLogP of 1.82, 4 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] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).