N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide

C21H18F3N3O4S — CID 55529114

IUPACN-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-31-18-10-8-16(9-11-18)27-32(29,30)19-7-2-4-14(12-19)20(28)26-25-17-6-3-5-15(13-17)21(22,23)24/h2-13,25,27H,1H3,(H,26,28)
InChIKeyYCAXMYJHXAGBDN-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.27
Rot. Bonds7

About N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide

N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide (PubChem CID 55529114) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
PubChem CID55529114
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC NameN-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-31-18-10-8-16(9-11-18)27-32(29,30)19-7-2-4-14(12-19)20(28)26-25-17-6-3-5-15(13-17)21(22,23)24/h2-13,25,27H,1H3,(H,26,28)
InChIKeyYCAXMYJHXAGBDN-UHFFFAOYSA-N
XLogP4.27
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24684528
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
N-[(4-methoxyphenyl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 17474210
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4273748
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24541072
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide (CID 55529114) is N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
The InChIKey is YCAXMYJHXAGBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-31-18-10-8-16(9-11-18)27-32(29,30)19-7-2-4-14(12-19)20(28)26-25-17-6-3-5-15(13-17)21(22,23)24/h2-13,25,27H,1H3,(H,26,28).
What are the key properties of N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide?
N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide has a molecular weight of 465.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 55529114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).