4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride

C16H15ClFNO3S — CID 18930120

IUPAC4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(N(C)c2cccc(F)c2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C16H15ClFNO3S/c1-10-7-14(19(2)12-6-4-5-11(18)8-12)15(23(3,21)22)9-13(10)16(17)20/h4-9H,1-3H3
InChIKeyXIWQPQIKDXWNMD-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.68
Rot. Bonds4

About 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride

4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18930120) has the molecular formula C16H15ClFNO3S and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID18930120
Molecular FormulaC16H15ClFNO3S
Molecular Weight355.82 g/mol
Exact Mass355.04
IUPAC Name4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(N(C)c2cccc(F)c2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C16H15ClFNO3S/c1-10-7-14(19(2)12-6-4-5-11(18)8-12)15(23(3,21)22)9-13(10)16(17)20/h4-9H,1-3H3
InChIKeyXIWQPQIKDXWNMD-UHFFFAOYSA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.68
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 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride (CID 18930120) is 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride is Cc1cc(N(C)c2cccc(F)c2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is XIWQPQIKDXWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3S/c1-10-7-14(19(2)12-6-4-5-11(18)8-12)15(23(3,21)22)9-13(10)16(17)20/h4-9H,1-3H3.
What are the key properties of 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 355.82 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-N-methylanilino)-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).