2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide

C12H16F3NO2S — CID 174169983

IUPAC2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide
SMILESCc1c(F)c(F)c(S(=O)(=O)N(C)C)c(C(C)C)c1F
InChIInChI=1S/C12H16F3NO2S/c1-6(2)8-9(13)7(3)10(14)11(15)12(8)19(17,18)16(4)5/h6H,1-5H3
InChIKeyOQUIOGUVDNDWES-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.79
Rot. Bonds3

About 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide

2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide (PubChem CID 174169983) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide
PubChem CID174169983
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide
SMILESCc1c(F)c(F)c(S(=O)(=O)N(C)C)c(C(C)C)c1F
InChIInChI=1S/C12H16F3NO2S/c1-6(2)8-9(13)7(3)10(14)11(15)12(8)19(17,18)16(4)5/h6H,1-5H3
InChIKeyOQUIOGUVDNDWES-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide (CID 174169983) is 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide is Cc1c(F)c(F)c(S(=O)(=O)N(C)C)c(C(C)C)c1F.
What is the InChIKey of 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide?
The InChIKey is OQUIOGUVDNDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-6(2)8-9(13)7(3)10(14)11(15)12(8)19(17,18)16(4)5/h6H,1-5H3.
What are the key properties of 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide?
2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide has a molecular weight of 295.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N,N,4-trimethyl-6-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 174169983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).