2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride

C17H17ClFNO3S — CID 18930172

IUPAC2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(N(C)c2ccccc2F)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H17ClFNO3S/c1-4-11-9-15(20(2)14-8-6-5-7-13(14)19)16(24(3,22)23)10-12(11)17(18)21/h5-10H,4H2,1-3H3
InChIKeyDEPQQCVFKKKHQH-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.94
Rot. Bonds5

About 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride

2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride (PubChem CID 18930172) has the molecular formula C17H17ClFNO3S and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride
PubChem CID18930172
Molecular FormulaC17H17ClFNO3S
Molecular Weight369.85 g/mol
Exact Mass369.06
IUPAC Name2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(N(C)c2ccccc2F)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H17ClFNO3S/c1-4-11-9-15(20(2)14-8-6-5-7-13(14)19)16(24(3,22)23)10-12(11)17(18)21/h5-10H,4H2,1-3H3
InChIKeyDEPQQCVFKKKHQH-UHFFFAOYSA-N
XLogP3.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride (CID 18930172) is 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride is CCc1cc(N(C)c2ccccc2F)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The InChIKey is DEPQQCVFKKKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3S/c1-4-11-9-15(20(2)14-8-6-5-7-13(14)19)16(24(3,22)23)10-12(11)17(18)21/h5-10H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride has a molecular weight of 369.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-fluoro-N-methylanilino)-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).