2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide

C10H12ClFN2O3S — CID 5091824

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClFN2O3S/c1-13-10(15)6-14(18(2,16)17)7-3-4-9(12)8(11)5-7/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyKOOFBDXJXNCXMI-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.99
Rot. Bonds4

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide (PubChem CID 5091824) has the molecular formula C10H12ClFN2O3S and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide
PubChem CID5091824
Molecular FormulaC10H12ClFN2O3S
Molecular Weight294.74 g/mol
Exact Mass294.02
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClFN2O3S/c1-13-10(15)6-14(18(2,16)17)7-3-4-9(12)8(11)5-7/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyKOOFBDXJXNCXMI-UHFFFAOYSA-N
XLogP0.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide (CID 5091824) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide is CNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide?
The InChIKey is KOOFBDXJXNCXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O3S/c1-13-10(15)6-14(18(2,16)17)7-3-4-9(12)8(11)5-7/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide has a molecular weight of 294.74 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylacetamide is sourced from PubChem (CID 5091824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).