N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide

C13H20F2N2O2S2 — CID 106057856

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H20F2N2O2S2/c1-2-8-16-9-5-10-21(18,19)17-11-6-3-4-7-12(11)20-13(14)15/h3-4,6-7,13,16-17H,2,5,8-10H2,1H3
InChIKeyNDNJFEREQMBDRC-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.13
Rot. Bonds10

About N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide

N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide (PubChem CID 106057856) has the molecular formula C13H20F2N2O2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide
PubChem CID106057856
Molecular FormulaC13H20F2N2O2S2
Molecular Weight338.45 g/mol
Exact Mass338.09
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H20F2N2O2S2/c1-2-8-16-9-5-10-21(18,19)17-11-6-3-4-7-12(11)20-13(14)15/h3-4,6-7,13,16-17H,2,5,8-10H2,1H3
InChIKeyNDNJFEREQMBDRC-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.13
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

2-chloro-N-[2-(difluoromethylsulfanyl)phenyl]ethanesulfonamide
CID 107650616
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
3-(propylamino)-N-(2-propylphenyl)propane-1-sulfonamide
CID 106003440
N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106018387
N-[2-(methoxymethyl)phenyl]-4-(propylamino)butane-1-sulfonamide
CID 106003226
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
3-(propylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propane-1-sulfonamide
CID 106057677
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
1-[[3-aminopropyl(methyl)sulfamoyl]amino]-2-(difluoromethylsulfanyl)benzene
CID 106057875
4-(ethylamino)-N-(2-propan-2-ylphenyl)butane-1-sulfonamide
CID 106057914

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide (CID 106057856) is N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide?
The InChIKey is NDNJFEREQMBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S2/c1-2-8-16-9-5-10-21(18,19)17-11-6-3-4-7-12(11)20-13(14)15/h3-4,6-7,13,16-17H,2,5,8-10H2,1H3.
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide?
N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide has a molecular weight of 338.45 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106057856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).