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

C14H12F3NO2S — CID 3477132

IUPAC4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)18-8-10-4-7-12(15)14(17)13(10)16/h2-7,18H,8H2,1H3
InChIKeyKJOWAUGOBTYDPH-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.89
Rot. Bonds4

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

4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 3477132) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID3477132
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)18-8-10-4-7-12(15)14(17)13(10)16/h2-7,18H,8H2,1H3
InChIKeyKJOWAUGOBTYDPH-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.89
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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Related Compounds

4-methoxy-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4204453
4-acetyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3783005
N-[4-[(2,3,4-trifluorophenyl)methylsulfamoyl]phenyl]acetamide
CID 74226496
2,3,4,5,6-pentafluoro-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3813246
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylbenzenesulfonamide
CID 63359101
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
2,3,4-trifluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572415
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
2-bromo-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 4982675
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-fluorobenzenesulfonamide
CID 3830698
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-[(3-chloro-2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 58009712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide (CID 3477132) is 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is KJOWAUGOBTYDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)18-8-10-4-7-12(15)14(17)13(10)16/h2-7,18H,8H2,1H3.
What are the key properties of 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide?
4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 315.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3477132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).