3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

C21H17F2N3O5S — CID 46652429

IUPAC3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C21H17F2N3O5S/c1-31-18-7-5-17(6-8-18)26-32(29,30)19-4-2-3-13(11-19)20(27)24-25-21(28)14-9-15(22)12-16(23)10-14/h2-12,26H,1H3,(H,24,27)(H,25,28)
InChIKeyJPVFJXHTOJYKSH-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.85
Rot. Bonds6

About 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 46652429) has the molecular formula C21H17F2N3O5S and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID46652429
Molecular FormulaC21H17F2N3O5S
Molecular Weight461.45 g/mol
Exact Mass461.09
IUPAC Name3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C21H17F2N3O5S/c1-31-18-7-5-17(6-8-18)26-32(29,30)19-4-2-3-13(11-19)20(27)24-25-21(28)14-9-15(22)12-16(23)10-14/h2-12,26H,1H3,(H,24,27)(H,25,28)
InChIKeyJPVFJXHTOJYKSH-UHFFFAOYSA-N
XLogP2.85
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.85
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
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
3,5-dimethoxy-N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 42910311
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46638038
N-(4-methoxyphenyl)-3-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 27662148
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
CID 2327322
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
3-[[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652482
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 46652429) is 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(F)cc(F)c3)c2)cc1.
What is the InChIKey of 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is JPVFJXHTOJYKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5S/c1-31-18-7-5-17(6-8-18)26-32(29,30)19-4-2-3-13(11-19)20(27)24-25-21(28)14-9-15(22)12-16(23)10-14/h2-12,26H,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 461.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 46652429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).