2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride

C18H17ClF3NO3S — CID 139702546

IUPAC2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
SMILESCCc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C18H17ClF3NO3S/c1-4-11-9-15(16(27(3,25)26)10-14(11)17(19)24)23(2)13-7-5-12(6-8-13)18(20,21)22/h5-10H,4H2,1-3H3
InChIKeyZYYLIBUOYXOOQJ-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.82
Rot. Bonds5

About 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride

2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride (PubChem CID 139702546) has the molecular formula C18H17ClF3NO3S and a molecular weight of 419.85 g/mol. Its IUPAC name is 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride.

Molecular Properties

Compound Name2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
PubChem CID139702546
Molecular FormulaC18H17ClF3NO3S
Molecular Weight419.85 g/mol
Exact Mass419.06
IUPAC Name2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
SMILESCCc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C18H17ClF3NO3S/c1-4-11-9-15(16(27(3,25)26)10-14(11)17(19)24)23(2)13-7-5-12(6-8-13)18(20,21)22/h5-10H,4H2,1-3H3
InChIKeyZYYLIBUOYXOOQJ-UHFFFAOYSA-N
XLogP4.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.82
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-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The IUPAC name of 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride (CID 139702546) is 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride.
What is the SMILES notation for 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The canonical SMILES for 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride is CCc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The InChIKey is ZYYLIBUOYXOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3S/c1-4-11-9-15(16(27(3,25)26)10-14(11)17(19)24)23(2)13-7-5-12(6-8-13)18(20,21)22/h5-10H,4H2,1-3H3.
What are the key properties of 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride has a molecular weight of 419.85 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride is sourced from PubChem (CID 139702546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).