2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide

C14H11F2NO3S — CID 172558196

IUPAC2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(F)F)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C14H11F2NO3S/c1-10-7-8-13(21(19,20)17(15)16)12(9-10)14(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyIYOWVDGCIPKIIW-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.99
Rot. Bonds4

About 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide

2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide (PubChem CID 172558196) has the molecular formula C14H11F2NO3S and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide
PubChem CID172558196
Molecular FormulaC14H11F2NO3S
Molecular Weight311.31 g/mol
Exact Mass311.04
IUPAC Name2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(F)F)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C14H11F2NO3S/c1-10-7-8-13(21(19,20)17(15)16)12(9-10)14(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyIYOWVDGCIPKIIW-UHFFFAOYSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide?
The IUPAC name of 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide (CID 172558196) is 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(F)F)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide?
The InChIKey is IYOWVDGCIPKIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S/c1-10-7-8-13(21(19,20)17(15)16)12(9-10)14(18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide?
2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide has a molecular weight of 311.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N,N-difluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 172558196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).