N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

C19H19F6NO3S — CID 70694339

IUPACN-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F6NO3S/c1-12(2)26(14-10-8-13(9-11-14)17(3,27)19(23,24)25)30(28,29)16-7-5-4-6-15(16)18(20,21)22/h4-12,27H,1-3H3
InChIKeyMDSBUPLTPOVKDM-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.08
Rot. Bonds5

About N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 70694339) has the molecular formula C19H19F6NO3S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID70694339
Molecular FormulaC19H19F6NO3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC NameN-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F6NO3S/c1-12(2)26(14-10-8-13(9-11-14)17(3,27)19(23,24)25)30(28,29)16-7-5-4-6-15(16)18(20,21)22/h4-12,27H,1-3H3
InChIKeyMDSBUPLTPOVKDM-UHFFFAOYSA-N
XLogP5.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 70694339) is N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MDSBUPLTPOVKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO3S/c1-12(2)26(14-10-8-13(9-11-14)17(3,27)19(23,24)25)30(28,29)16-7-5-4-6-15(16)18(20,21)22/h4-12,27H,1-3H3.
What are the key properties of N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70694339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).