[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C12H12ClNO7S — CID 7725690

IUPAC[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCOC(=O)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H12ClNO7S/c1-20-12(17)14-10(15)6-21-11(16)8-5-7(22(2,18)19)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,15,17)
InChIKeyKTCVPCHVPNJQJK-UHFFFAOYSA-N
MW349.75 g/mol
LogP0.78
Rot. Bonds4

About [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 7725690) has the molecular formula C12H12ClNO7S and a molecular weight of 349.75 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID7725690
Molecular FormulaC12H12ClNO7S
Molecular Weight349.75 g/mol
Exact Mass349.00
IUPAC Name[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCOC(=O)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H12ClNO7S/c1-20-12(17)14-10(15)6-21-11(16)8-5-7(22(2,18)19)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,15,17)
InChIKeyKTCVPCHVPNJQJK-UHFFFAOYSA-N
XLogP0.78
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510081
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311680

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 7725690) is [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is COC(=O)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is KTCVPCHVPNJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO7S/c1-20-12(17)14-10(15)6-21-11(16)8-5-7(22(2,18)19)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,15,17).
What are the key properties of [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 349.75 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 7725690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).