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

C19H23F3N2O3S — CID 59231193

IUPACN-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
SMILESCCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3S/c1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3/h5-11,13,23-24H,4,12H2,1-3H3
InChIKeyZEBGDSARCKJBNM-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.87
Rot. Bonds8

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

N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 59231193) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
PubChem CID59231193
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
SMILESCCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3S/c1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3/h5-11,13,23-24H,4,12H2,1-3H3
InChIKeyZEBGDSARCKJBNM-UHFFFAOYSA-N
XLogP4.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide (CID 59231193) is N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide is CCOc1cc(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1C(F)(F)F.
What is the InChIKey of N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is ZEBGDSARCKJBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3S/c1-4-27-18-11-16(9-10-17(18)19(20,21)22)23-12-14-5-7-15(8-6-14)24-28(25,26)13(2)3/h5-11,13,23-24H,4,12H2,1-3H3.
What are the key properties of N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide?
N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 416.47 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethoxy-4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59231193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).