3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C22H20F3N3O7S2 — CID 24684528

IUPAC3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H20F3N3O7S2/c1-34-17-9-10-19(35-2)20(13-17)37(32,33)28-26-21(29)14-5-3-8-18(11-14)36(30,31)27-16-7-4-6-15(12-16)22(23,24)25/h3-13,27-28H,1-2H3,(H,26,29)
InChIKeyAUOOZOYLYXBKKI-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.15
Rot. Bonds9

About 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 24684528) has the molecular formula C22H20F3N3O7S2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID24684528
Molecular FormulaC22H20F3N3O7S2
Molecular Weight559.54 g/mol
Exact Mass559.07
IUPAC Name3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H20F3N3O7S2/c1-34-17-9-10-19(35-2)20(13-17)37(32,33)28-26-21(29)14-5-3-8-18(11-14)36(30,31)27-16-7-4-6-15(12-16)22(23,24)25/h3-13,27-28H,1-2H3,(H,26,29)
InChIKeyAUOOZOYLYXBKKI-UHFFFAOYSA-N
XLogP3.15
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24541072
3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 25391204
2-methoxy-5-[4-(4-methylbenzoyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 129231611
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
N-[(2R)-1-methoxypropan-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26796911
3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 34081551
N-(2,5-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 94788763

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 24684528) is 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is AUOOZOYLYXBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O7S2/c1-34-17-9-10-19(35-2)20(13-17)37(32,33)28-26-21(29)14-5-3-8-18(11-14)36(30,31)27-16-7-4-6-15(12-16)22(23,24)25/h3-13,27-28H,1-2H3,(H,26,29).
What are the key properties of 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 559.54 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24684528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).