N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide

C15H15ClFNO2S — CID 79180404

IUPACN-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C15H15ClFNO2S/c1-18(11-12-5-3-2-4-6-12)21(19,20)15-8-7-13(10-16)9-14(15)17/h2-9H,10-11H2,1H3
InChIKeyQPDWLBMKJIQBMJ-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.39
Rot. Bonds5

About N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide

N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 79180404) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide
PubChem CID79180404
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC NameN-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C15H15ClFNO2S/c1-18(11-12-5-3-2-4-6-12)21(19,20)15-8-7-13(10-16)9-14(15)17/h2-9H,10-11H2,1H3
InChIKeyQPDWLBMKJIQBMJ-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.39
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 N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide (CID 79180404) is N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(CCl)cc1F.
What is the InChIKey of N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is QPDWLBMKJIQBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-18(11-12-5-3-2-4-6-12)21(19,20)15-8-7-13(10-16)9-14(15)17/h2-9H,10-11H2,1H3.
What are the key properties of N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide?
N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 327.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(chloromethyl)-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 79180404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).