4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide

C19H19F6NO3S — CID 20704156

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(N(C(C)C)S(=O)(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F6NO3S/c1-12(2)26(15-6-4-5-13(3)11-15)30(28,29)16-9-7-14(8-10-16)17(27,18(20,21)22)19(23,24)25/h4-12,27H,1-3H3
InChIKeyJMENTQPUANONHL-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.91
Rot. Bonds5

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 20704156) has the molecular formula C19H19F6NO3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID20704156
Molecular FormulaC19H19F6NO3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(N(C(C)C)S(=O)(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F6NO3S/c1-12(2)26(15-6-4-5-13(3)11-15)30(28,29)16-9-7-14(8-10-16)17(27,18(20,21)22)19(23,24)25/h4-12,27H,1-3H3
InChIKeyJMENTQPUANONHL-UHFFFAOYSA-N
XLogP4.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide (CID 20704156) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide is Cc1cccc(N(C(C)C)S(=O)(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is JMENTQPUANONHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO3S/c1-12(2)26(15-6-4-5-13(3)11-15)30(28,29)16-9-7-14(8-10-16)17(27,18(20,21)22)19(23,24)25/h4-12,27H,1-3H3.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 455.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-methylphenyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 20704156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).