[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

C14H18ClNO6S — CID 55312037

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCOCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClNO6S/c1-9(7-21-2)16-13(17)8-22-14(18)10-4-5-11(15)12(6-10)23(3,19)20/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyBUMXZPUVLSFVNO-UHFFFAOYSA-N
MW363.82 g/mol
LogP1.05
Rot. Bonds7

About [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 55312037) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID55312037
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCOCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClNO6S/c1-9(7-21-2)16-13(17)8-22-14(18)10-4-5-11(15)12(6-10)23(3,19)20/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyBUMXZPUVLSFVNO-UHFFFAOYSA-N
XLogP1.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667091
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 55312971
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472294
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423539
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672231
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (CID 55312037) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is COCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is BUMXZPUVLSFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-9(7-21-2)16-13(17)8-22-14(18)10-4-5-11(15)12(6-10)23(3,19)20/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 363.82 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 55312037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).