2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide

C13H13ClFNO2S2 — CID 102750548

IUPAC2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)c1ccccc1F
InChIInChI=1S/C13H13ClFNO2S2/c1-9-8-19-12(7-14)13(9)20(17,18)16(2)11-6-4-3-5-10(11)15/h3-6,8H,7H2,1-2H3
InChIKeyQSYUWCVKFJOTBS-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.76
Rot. Bonds4

About 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide

2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide (PubChem CID 102750548) has the molecular formula C13H13ClFNO2S2 and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide
PubChem CID102750548
Molecular FormulaC13H13ClFNO2S2
Molecular Weight333.84 g/mol
Exact Mass333.01
IUPAC Name2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide
SMILESCc1csc(CCl)c1S(=O)(=O)N(C)c1ccccc1F
InChIInChI=1S/C13H13ClFNO2S2/c1-9-8-19-12(7-14)13(9)20(17,18)16(2)11-6-4-3-5-10(11)15/h3-6,8H,7H2,1-2H3
InChIKeyQSYUWCVKFJOTBS-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide (CID 102750548) is 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide is Cc1csc(CCl)c1S(=O)(=O)N(C)c1ccccc1F.
What is the InChIKey of 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide?
The InChIKey is QSYUWCVKFJOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2S2/c1-9-8-19-12(7-14)13(9)20(17,18)16(2)11-6-4-3-5-10(11)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide?
2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide has a molecular weight of 333.84 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2-fluorophenyl)-N,4-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 102750548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).