N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

C19H19F6NO2S — CID 595703

IUPACN-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCc1cccc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6NO2S/c1-4-12-6-5-7-16(11(2)3)17(12)26-29(27,28)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h5-11,26H,4H2,1-3H3
InChIKeyDFMAECXVQKMYDP-UHFFFAOYSA-N
MW439.42 g/mol
LogP6.21
Rot. Bonds5

About N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 595703) has the molecular formula C19H19F6NO2S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID595703
Molecular FormulaC19H19F6NO2S
Molecular Weight439.42 g/mol
Exact Mass439.10
IUPAC NameN-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCc1cccc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6NO2S/c1-4-12-6-5-7-16(11(2)3)17(12)26-29(27,28)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h5-11,26H,4H2,1-3H3
InChIKeyDFMAECXVQKMYDP-UHFFFAOYSA-N
XLogP6.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 595703) is N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is CCc1cccc(C(C)C)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is DFMAECXVQKMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO2S/c1-4-12-6-5-7-16(11(2)3)17(12)26-29(27,28)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h5-11,26H,4H2,1-3H3.
What are the key properties of N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 595703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).