3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid

C27H20F3NO6S2 — CID 57497768

IUPAC3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C27H20F3NO6S2/c28-27(29,30)24-14-13-23(38(34,35)22-7-2-1-3-8-22)16-25(24)39(36,37)31-17-18-9-11-19(12-10-18)20-5-4-6-21(15-20)26(32)33/h1-16,31H,17H2,(H,32,33)
InChIKeyYYLUONWDRRGLNQ-UHFFFAOYSA-N
MW575.59 g/mol
LogP5.38
Rot. Bonds8

About 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid

3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid (PubChem CID 57497768) has the molecular formula C27H20F3NO6S2 and a molecular weight of 575.59 g/mol. Its IUPAC name is 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
PubChem CID57497768
Molecular FormulaC27H20F3NO6S2
Molecular Weight575.59 g/mol
Exact Mass575.07
IUPAC Name3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C27H20F3NO6S2/c28-27(29,30)24-14-13-23(38(34,35)22-7-2-1-3-8-22)16-25(24)39(36,37)31-17-18-9-11-19(12-10-18)20-5-4-6-21(15-20)26(32)33/h1-16,31H,17H2,(H,32,33)
InChIKeyYYLUONWDRRGLNQ-UHFFFAOYSA-N
XLogP5.38
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate
CID 57497833
4-[3-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497771
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 5156507
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430693
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid (CID 57497768) is 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid?
The InChIKey is YYLUONWDRRGLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO6S2/c28-27(29,30)24-14-13-23(38(34,35)22-7-2-1-3-8-22)16-25(24)39(36,37)31-17-18-9-11-19(12-10-18)20-5-4-6-21(15-20)26(32)33/h1-16,31H,17H2,(H,32,33).
What are the key properties of 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid?
3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid has a molecular weight of 575.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57497768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).