2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide

C33H27F3N2O8S4 — CID 173253583

IUPAC2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4S(C)(=O)=O)cc3C(F)(F)F)cc2S(N)(=O)=O)c1
InChIInChI=1S/C33H27F3N2O8S4/c1-47(39,40)24-7-5-6-20(16-24)28-15-11-22(19-32(28)50(38,45)46)25-13-10-21(17-29(25)33(34,35)36)27-14-12-23(18-31(27)48(2,41)42)26-8-3-4-9-30(26)49(37,43)44/h3-19H,1-2H3,(H2,37,43,44)(H2,38,45,46)
InChIKeyCOBVAXSPIIFCEZ-UHFFFAOYSA-N
MW764.85 g/mol
LogP5.48
Rot. Bonds8

About 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide

2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 173253583) has the molecular formula C33H27F3N2O8S4 and a molecular weight of 764.85 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID173253583
Molecular FormulaC33H27F3N2O8S4
Molecular Weight764.85 g/mol
Exact Mass764.06
IUPAC Name2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4S(C)(=O)=O)cc3C(F)(F)F)cc2S(N)(=O)=O)c1
InChIInChI=1S/C33H27F3N2O8S4/c1-47(39,40)24-7-5-6-20(16-24)28-15-11-22(19-32(28)50(38,45)46)25-13-10-21(17-29(25)33(34,35)36)27-14-12-23(18-31(27)48(2,41)42)26-8-3-4-9-30(26)49(37,43)44/h3-19H,1-2H3,(H2,37,43,44)(H2,38,45,46)
InChIKeyCOBVAXSPIIFCEZ-UHFFFAOYSA-N
XLogP5.48
TPSA188.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(3-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 166611510
2-[2,5-bis(2-methylsulfonylphenyl)-3-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 173253581
2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 67653991
2-[3-(2-methylsulfonylphenyl)phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 68939881
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
2-(4-amino-3-sulfanylphenyl)benzenesulfonamide
CID 142012293
1-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]pyrazole
CID 174549054
3-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]benzamide
CID 122422474
3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166319735
3-(2-fluorophenyl)benzenesulfonamide
CID 71091103
4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451284
2-[5-fluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251622

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 173253583) is 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide is CS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4S(C)(=O)=O)cc3C(F)(F)F)cc2S(N)(=O)=O)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is COBVAXSPIIFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O8S4/c1-47(39,40)24-7-5-6-20(16-24)28-15-11-22(19-32(28)50(38,45)46)25-13-10-21(17-29(25)33(34,35)36)27-14-12-23(18-31(27)48(2,41)42)26-8-3-4-9-30(26)49(37,43)44/h3-19H,1-2H3,(H2,37,43,44)(H2,38,45,46).
What are the key properties of 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 764.85 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 173253583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).