N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C19H19F6NO2S — CID 2804590

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C19H19F6NO2S/c1-9-10(2)12(4)17(13(5)11(9)3)29(27,28)26-16-7-14(18(20,21)22)6-15(8-16)19(23,24)25/h6-8,26H,1-5H3
InChIKeyFYDQWJLZSJCZQN-UHFFFAOYSA-N
MW439.42 g/mol
LogP6.07
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 2804590) has the molecular formula C19H19F6NO2S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID2804590
Molecular FormulaC19H19F6NO2S
Molecular Weight439.42 g/mol
Exact Mass439.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C19H19F6NO2S/c1-9-10(2)12(4)17(13(5)11(9)3)29(27,28)26-16-7-14(18(20,21)22)6-15(8-16)19(23,24)25/h6-8,26H,1-5H3
InChIKeyFYDQWJLZSJCZQN-UHFFFAOYSA-N
XLogP6.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 2804590) is N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is FYDQWJLZSJCZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO2S/c1-9-10(2)12(4)17(13(5)11(9)3)29(27,28)26-16-7-14(18(20,21)22)6-15(8-16)19(23,24)25/h6-8,26H,1-5H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 2804590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).