N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide

C9H11F2NO2S — CID 710702

IUPACN-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
SMILESCC1=CC=C(C=C1)S(=O)(=O)N(C)C(F)F
InChIInChI=1S/C9H11F2NO2S/c1-7-3-5-8(6-4-7)15(13,14)12(2)9(10)11/h3-6,9H,1-2H3
InChIKeyAUPGBCRTIMEUMH-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.40
Rot. Bonds3

About N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide

N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 710702) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
PubChem CID710702
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC NameN-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
SMILESCC1=CC=C(C=C1)S(=O)(=O)N(C)C(F)F
InChIInChI=1S/C9H11F2NO2S/c1-7-3-5-8(6-4-7)15(13,14)12(2)9(10)11/h3-6,9H,1-2H3
InChIKeyAUPGBCRTIMEUMH-UHFFFAOYSA-N
XLogP2.40
TPSA45.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity292

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide (CID 710702) is N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide is CC1=CC=C(C=C1)S(=O)(=O)N(C)C(F)F.
What is the InChIKey of N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is AUPGBCRTIMEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c1-7-3-5-8(6-4-7)15(13,14)12(2)9(10)11/h3-6,9H,1-2H3.
What are the key properties of N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide?
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 235.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 710702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).