3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide

C21H17F2N3O4S2 — CID 46651951

IUPAC3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H17F2N3O4S2/c22-21(23)31-17-11-9-16(10-12-17)26-32(29,30)18-8-4-7-15(13-18)20(28)25-24-19(27)14-5-2-1-3-6-14/h1-13,21,26H,(H,24,27)(H,25,28)
InChIKeyGGJRNYBTPQTNJG-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.88
Rot. Bonds7

About 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide

3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide (PubChem CID 46651951) has the molecular formula C21H17F2N3O4S2 and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
PubChem CID46651951
Molecular FormulaC21H17F2N3O4S2
Molecular Weight477.51 g/mol
Exact Mass477.06
IUPAC Name3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H17F2N3O4S2/c22-21(23)31-17-11-9-16(10-12-17)26-32(29,30)18-8-4-7-15(13-18)20(28)25-24-19(27)14-5-2-1-3-6-14/h1-13,21,26H,(H,24,27)(H,25,28)
InChIKeyGGJRNYBTPQTNJG-UHFFFAOYSA-N
XLogP3.88
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.88
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

3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836
N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 42910410
ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 25335473
3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2518308
N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
N-[4-(difluoromethylsulfanyl)phenyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26499284
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
N-(4-chlorophenyl)-3-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642847
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-thiophen-2-ylacetamide
CID 4836423

Frequently Asked Questions

What is the IUPAC name of 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide (CID 46651951) is 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide is O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1ccccc1.
What is the InChIKey of 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
The InChIKey is GGJRNYBTPQTNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S2/c22-21(23)31-17-11-9-16(10-12-17)26-32(29,30)18-8-4-7-15(13-18)20(28)25-24-19(27)14-5-2-1-3-6-14/h1-13,21,26H,(H,24,27)(H,25,28).
What are the key properties of 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide?
3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide has a molecular weight of 477.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46651951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).