methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate

C12H13Cl2NO5S — CID 20640801

IUPACmethyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NS(C)(=O)=O
InChIInChI=1S/C12H13Cl2NO5S/c1-20-12(17)10(15-21(2,18)19)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10,15H,6H2,1-2H3/t10-/m1/s1
InChIKeyVCTNTWAKQDOLFN-SNVBAGLBSA-N
MW354.21 g/mol
LogP1.66
Rot. Bonds6

About methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate

methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate (PubChem CID 20640801) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate
PubChem CID20640801
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Namemethyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NS(C)(=O)=O
InChIInChI=1S/C12H13Cl2NO5S/c1-20-12(17)10(15-21(2,18)19)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10,15H,6H2,1-2H3/t10-/m1/s1
InChIKeyVCTNTWAKQDOLFN-SNVBAGLBSA-N
XLogP1.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate (CID 20640801) is methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate is COC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)NS(C)(=O)=O.
What is the InChIKey of methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate?
The InChIKey is VCTNTWAKQDOLFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-20-12(17)10(15-21(2,18)19)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10,15H,6H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate?
methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate has a molecular weight of 354.21 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate is sourced from PubChem (CID 20640801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).