4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide

C12H16F2N2O3S2 — CID 125143860

IUPAC4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide
SMILESNS(=O)(=O)CCCCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O3S2/c13-12(14)20-10-5-3-9(4-6-10)11(17)16-7-1-2-8-21(15,18)19/h3-6,12H,1-2,7-8H2,(H,16,17)(H2,15,18,19)
InChIKeyIOLVAUAXYVGESR-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.80
Rot. Bonds8

About 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide

4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide (PubChem CID 125143860) has the molecular formula C12H16F2N2O3S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide
PubChem CID125143860
Molecular FormulaC12H16F2N2O3S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Name4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide
SMILESNS(=O)(=O)CCCCNC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2O3S2/c13-12(14)20-10-5-3-9(4-6-10)11(17)16-7-1-2-8-21(15,18)19/h3-6,12H,1-2,7-8H2,(H,16,17)(H2,15,18,19)
InChIKeyIOLVAUAXYVGESR-UHFFFAOYSA-N
XLogP1.80
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-N-(3-sulfamoylpropyl)benzamide
CID 112733928
N-[2-[[4-(difluoromethylsulfanyl)benzoyl]amino]ethyl]-2-hydroxybenzamide
CID 60572220
4-(difluoromethylsulfanyl)-N-(3-hydroxybutyl)benzamide
CID 111429189
4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119507253
4-(difluoromethylsulfanyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392818
4-(propylamino)-N-(3-sulfamoylpropyl)benzamide
CID 62180515
N-(3-sulfamoylpropyl)pyridine-4-carboxamide
CID 47337075
4-hydroxy-N-(2-sulfamoylethyl)benzamide
CID 43552549
3-hydroxy-4-methyl-N-(3-sulfamoylpropyl)benzamide
CID 61132238
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(difluoromethylsulfanyl)benzamide
CID 41478889
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)benzamide
CID 47250267

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide (CID 125143860) is 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide is NS(=O)(=O)CCCCNC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide?
The InChIKey is IOLVAUAXYVGESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S2/c13-12(14)20-10-5-3-9(4-6-10)11(17)16-7-1-2-8-21(15,18)19/h3-6,12H,1-2,7-8H2,(H,16,17)(H2,15,18,19).
What are the key properties of 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide?
4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide has a molecular weight of 338.40 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(4-sulfamoylbutyl)benzamide is sourced from PubChem (CID 125143860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).