3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C20H22F3N3O4S — CID 24541072

IUPAC3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)CC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O4S/c1-19(2,3)12-17(27)24-25-18(28)13-6-4-9-16(10-13)31(29,30)26-15-8-5-7-14(11-15)20(21,22)23/h4-11,26H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOELRHEVGOSXBQV-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.70
Rot. Bonds5

About 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 24541072) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID24541072
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)CC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3N3O4S/c1-19(2,3)12-17(27)24-25-18(28)13-6-4-9-16(10-13)31(29,30)26-15-8-5-7-14(11-15)20(21,22)23/h4-11,26H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyOELRHEVGOSXBQV-UHFFFAOYSA-N
XLogP3.70
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 25391204
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114
N-[(2R)-1-methoxypropan-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26796911
3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24684528
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 41250993
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
3-(tert-butylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 8762521
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 24541072) is 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)(C)CC(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OELRHEVGOSXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-19(2,3)12-17(27)24-25-18(28)13-6-4-9-16(10-13)31(29,30)26-15-8-5-7-14(11-15)20(21,22)23/h4-11,26H,12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 457.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).