N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C20H16F3NO5S2 — CID 166634172

IUPACN-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16F3NO5S2/c21-20(22,23)30(26,27)16-11-12-18(24-31(28,29)15-9-5-2-6-10-15)17(13-16)19(25)14-7-3-1-4-8-14/h1-13,19,24-25H
InChIKeyADNGMEBQXLHMCC-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.86
Rot. Bonds6

About N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166634172) has the molecular formula C20H16F3NO5S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166634172
Molecular FormulaC20H16F3NO5S2
Molecular Weight471.48 g/mol
Exact Mass471.04
IUPAC NameN-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16F3NO5S2/c21-20(22,23)30(26,27)16-11-12-18(24-31(28,29)15-9-5-2-6-10-15)17(13-16)19(25)14-7-3-1-4-8-14/h1-13,19,24-25H
InChIKeyADNGMEBQXLHMCC-UHFFFAOYSA-N
XLogP3.86
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-Aminophenyl)-hydroxymethyl]phenyl]benzenesulfonamide
CID 156019990
N-[2-[hydroxy(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 4587533
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-2-methylphenyl]-3-methylbenzenesulfonamide
CID 71717422
N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide
CID 25098087
Sulfanilamide, N(sup 1),N(sup 1)-dimethyl-3-(alpha-hydroxybenzyl)-
CID 214459
4-fluoro-N-[2-(1-hydroxyethyl)phenyl]benzenesulfonamide
CID 43416710
N-[2-(2,4-difluorophenyl)sulfanyl-4-(1-hydroxy-2-phenylethyl)phenyl]methanesulfonamide
CID 10252418
3-(4-fluorophenyl)-N-[2-[hydroxy(phenyl)methyl]phenyl]benzenesulfonamide
CID 16065101
2-[2-Amino-5-(4-aminophenyl)sulfonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978559
2-[2-Amino-5-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfinylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978560
2-[2-Amino-5-(4-aminophenyl)sulfinylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978562
2-[2-Amino-5-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978572

Frequently Asked Questions

What is the IUPAC name of N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166634172) is N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1C(O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is ADNGMEBQXLHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5S2/c21-20(22,23)30(26,27)16-11-12-18(24-31(28,29)15-9-5-2-6-10-15)17(13-16)19(25)14-7-3-1-4-8-14/h1-13,19,24-25H.
What are the key properties of N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 471.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[hydroxy(phenyl)methyl]-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166634172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).