[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C18H26ClNO5S — CID 55311680

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H26ClNO5S/c1-12(2)9-20(10-13(3)4)17(21)11-25-18(22)15-8-14(26(5,23)24)6-7-16(15)19/h6-8,12-13H,9-11H2,1-5H3
InChIKeyLWPJIDVUDFERCT-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.04
Rot. Bonds8

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 55311680) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID55311680
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C18H26ClNO5S/c1-12(2)9-20(10-13(3)4)17(21)11-25-18(22)15-8-14(26(5,23)24)6-7-16(15)19/h6-8,12-13H,9-11H2,1-5H3
InChIKeyLWPJIDVUDFERCT-UHFFFAOYSA-N
XLogP3.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521150
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
(2-morpholin-4-yl-2-oxoethyl) 2-chloro-5-methylsulfonylbenzoate
CID 7466290
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 55311680) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is LWPJIDVUDFERCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-12(2)9-20(10-13(3)4)17(21)11-25-18(22)15-8-14(26(5,23)24)6-7-16(15)19/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 403.93 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 55311680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).