3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C14H12F3NO3S — CID 5104117

IUPAC3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3NO3S/c1-10-4-2-7-13(8-10)22(19,20)18-11-5-3-6-12(9-11)21-14(15,16)17/h2-9,18H,1H3
InChIKeyYVCVJUQIZPLEPG-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.69
Rot. Bonds4

About 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 5104117) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID5104117
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H12F3NO3S/c1-10-4-2-7-13(8-10)22(19,20)18-11-5-3-6-12(9-11)21-14(15,16)17/h2-9,18H,1H3
InChIKeyYVCVJUQIZPLEPG-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 5104117) is 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is YVCVJUQIZPLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-10-4-2-7-13(8-10)22(19,20)18-11-5-3-6-12(9-11)21-14(15,16)17/h2-9,18H,1H3.
What are the key properties of 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 331.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 5104117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).