N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide

C25H20F6N4O4S — CID 134151116

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C25H20F6N4O4S/c1-39-21-13-11-19(12-14-21)34-15-18(32-33-34)16-35(40(37,38)22-5-3-2-4-6-22)20-9-7-17(8-10-20)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3
InChIKeyVPSOKVXQUYWHRP-UHFFFAOYSA-N
MW586.51 g/mol
LogP4.98
Rot. Bonds8

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 134151116) has the molecular formula C25H20F6N4O4S and a molecular weight of 586.51 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide
PubChem CID134151116
Molecular FormulaC25H20F6N4O4S
Molecular Weight586.51 g/mol
Exact Mass586.11
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C25H20F6N4O4S/c1-39-21-13-11-19(12-14-21)34-15-18(32-33-34)16-35(40(37,38)22-5-3-2-4-6-22)20-9-7-17(8-10-20)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3
InChIKeyVPSOKVXQUYWHRP-UHFFFAOYSA-N
XLogP4.98
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide 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 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide (CID 134151116) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide is COc1ccc(-n2cc(CN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S(=O)(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is VPSOKVXQUYWHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O4S/c1-39-21-13-11-19(12-14-21)34-15-18(32-33-34)16-35(40(37,38)22-5-3-2-4-6-22)20-9-7-17(8-10-20)23(36,24(26,27)28)25(29,30)31/h2-15,36H,16H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 586.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134151116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).