[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate

C13H15Cl2NO5S — CID 54083760

IUPAC[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate
SMILESCC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)COS(C)(=O)=O
InChIInChI=1S/C13H15Cl2NO5S/c1-13(2,11(17)7-21-22(3,19)20)16-12(18)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyMOYPZSLUAMMTGF-UHFFFAOYSA-N
MW368.24 g/mol
LogP2.05
Rot. Bonds6

About [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate

[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate (PubChem CID 54083760) has the molecular formula C13H15Cl2NO5S and a molecular weight of 368.24 g/mol. Its IUPAC name is [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate
PubChem CID54083760
Molecular FormulaC13H15Cl2NO5S
Molecular Weight368.24 g/mol
Exact Mass367.00
IUPAC Name[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate
SMILESCC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)COS(C)(=O)=O
InChIInChI=1S/C13H15Cl2NO5S/c1-13(2,11(17)7-21-22(3,19)20)16-12(18)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyMOYPZSLUAMMTGF-UHFFFAOYSA-N
XLogP2.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(4-ethylsulfanyl-2-methyl-3-oxobutan-2-yl)benzamide
CID 54220848
3,5-dichloro-N-(2-methyl-1-oxopropan-2-yl)benzamide
CID 175166740
3-chloro-5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 113470451
3,5-dichloro-N-(2-methylsulfonylethyl)benzamide
CID 47230479
(4-chlorophenyl) 2-chloro-4-[(3,5-dichlorobenzoyl)amino]-4-methyl-3-oxopentanoate
CID 15754056
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
3,5-dichlorobenzohydrazide
CID 2735966
3,5-dichloro-N-(4-chloro-2,2-dimethylbutyl)benzamide
CID 114149347
[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid
CID 58361568
3,5-dichloro-N-propylbenzamide
CID 2767298
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate?
The IUPAC name of [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate (CID 54083760) is [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate.
What is the SMILES notation for [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate?
The canonical SMILES for [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate is CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)COS(C)(=O)=O.
What is the InChIKey of [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate?
The InChIKey is MOYPZSLUAMMTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO5S/c1-13(2,11(17)7-21-22(3,19)20)16-12(18)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3,(H,16,18).
What are the key properties of [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate?
[3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate has a molecular weight of 368.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dichlorobenzoyl)amino]-3-methyl-2-oxobutyl] methanesulfonate is sourced from PubChem (CID 54083760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).