4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

C16H16F3NO2S — CID 3726993

IUPAC4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H16F3NO2S/c1-10(2)11-3-6-13(7-4-11)23(21,22)20-9-12-5-8-14(17)16(19)15(12)18/h3-8,10,20H,9H2,1-2H3
InChIKeyFNGFJZLJIUQNPW-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.71
Rot. Bonds5

About 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide

4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 3726993) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID3726993
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H16F3NO2S/c1-10(2)11-3-6-13(7-4-11)23(21,22)20-9-12-5-8-14(17)16(19)15(12)18/h3-8,10,20H,9H2,1-2H3
InChIKeyFNGFJZLJIUQNPW-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (CID 3726993) is 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is FNGFJZLJIUQNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-10(2)11-3-6-13(7-4-11)23(21,22)20-9-12-5-8-14(17)16(19)15(12)18/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 343.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3726993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).