N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide

C17H18F4N2O2S — CID 70939476

IUPACN-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F4N2O2S/c1-11(2)26(24,25)23-13-5-3-12(4-6-13)10-22-14-7-8-16(18)15(9-14)17(19,20)21/h3-9,11,22-23H,10H2,1-2H3
InChIKeyDTMOSLCOMNJDNN-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide

N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 70939476) has the molecular formula C17H18F4N2O2S and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
PubChem CID70939476
Molecular FormulaC17H18F4N2O2S
Molecular Weight390.40 g/mol
Exact Mass390.10
IUPAC NameN-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F4N2O2S/c1-11(2)26(24,25)23-13-5-3-12(4-6-13)10-22-14-7-8-16(18)15(9-14)17(19,20)21/h3-9,11,22-23H,10H2,1-2H3
InChIKeyDTMOSLCOMNJDNN-UHFFFAOYSA-N
XLogP4.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide (CID 70939476) is N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is DTMOSLCOMNJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O2S/c1-11(2)26(24,25)23-13-5-3-12(4-6-13)10-22-14-7-8-16(18)15(9-14)17(19,20)21/h3-9,11,22-23H,10H2,1-2H3.
What are the key properties of N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 390.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 70939476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).