methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate

C11H14ClNO4S — CID 675000

IUPACmethyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO4S/c1-8-4-5-9(6-10(8)12)13(18(3,15)16)7-11(14)17-2/h4-6H,7H2,1-3H3
InChIKeyQNYNVGKZRDNFSN-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.59
Rot. Bonds4

About methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate

methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate (PubChem CID 675000) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate
PubChem CID675000
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namemethyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO4S/c1-8-4-5-9(6-10(8)12)13(18(3,15)16)7-11(14)17-2/h4-6H,7H2,1-3H3
InChIKeyQNYNVGKZRDNFSN-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate (CID 675000) is methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate is COC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is QNYNVGKZRDNFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8-4-5-9(6-10(8)12)13(18(3,15)16)7-11(14)17-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate?
methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 291.76 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 675000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).