3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide

C16H14F6N2O5S2 — CID 11705887

IUPAC3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H14F6N2O5S2/c1-24(31(28,29)13-4-2-3-12(9-13)30(23,26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3,(H2,23,26,27)
InChIKeyYGJMGSFABPBUSU-UHFFFAOYSA-N
MW492.42 g/mol
LogP2.47
Rot. Bonds5

About 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide

3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide (PubChem CID 11705887) has the molecular formula C16H14F6N2O5S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide
PubChem CID11705887
Molecular FormulaC16H14F6N2O5S2
Molecular Weight492.42 g/mol
Exact Mass492.02
IUPAC Name3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H14F6N2O5S2/c1-24(31(28,29)13-4-2-3-12(9-13)30(23,26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3,(H2,23,26,27)
InChIKeyYGJMGSFABPBUSU-UHFFFAOYSA-N
XLogP2.47
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide (CID 11705887) is 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide is CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide?
The InChIKey is YGJMGSFABPBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O5S2/c1-24(31(28,29)13-4-2-3-12(9-13)30(23,26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3,(H2,23,26,27).
What are the key properties of 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide?
3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide has a molecular weight of 492.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-N-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 11705887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).