4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

C14H21ClFNO2S — CID 79187287

IUPAC4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C14H21ClFNO2S/c1-10(2)7-11(3)17(4)20(18,19)14-6-5-12(9-15)8-13(14)16/h5-6,8,10-11H,7,9H2,1-4H3
InChIKeyPTUXKQSMLDTUAL-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.62
Rot. Bonds6

About 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 79187287) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID79187287
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C14H21ClFNO2S/c1-10(2)7-11(3)17(4)20(18,19)14-6-5-12(9-15)8-13(14)16/h5-6,8,10-11H,7,9H2,1-4H3
InChIKeyPTUXKQSMLDTUAL-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 79187287) is 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(C)N(C)S(=O)(=O)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is PTUXKQSMLDTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-10(2)7-11(3)17(4)20(18,19)14-6-5-12(9-15)8-13(14)16/h5-6,8,10-11H,7,9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 321.85 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 79187287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).