2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline

C13H19F2NO2S2 — CID 104925514

IUPAC2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
SMILESCSCCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO2S2/c1-19-10-6-2-5-9-16-11-7-3-4-8-12(11)20(17,18)13(14)15/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3
InChIKeyHUSMIHCKLNZWQI-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.63
Rot. Bonds9

About 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline

2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline (PubChem CID 104925514) has the molecular formula C13H19F2NO2S2 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
PubChem CID104925514
Molecular FormulaC13H19F2NO2S2
Molecular Weight323.43 g/mol
Exact Mass323.08
IUPAC Name2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
SMILESCSCCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H19F2NO2S2/c1-19-10-6-2-5-9-16-11-7-3-4-8-12(11)20(17,18)13(14)15/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3
InChIKeyHUSMIHCKLNZWQI-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
CID 107844931
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 115620846
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-amino-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 112674921
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
CID 43455408
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline (CID 104925514) is 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline is CSCCCCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline?
The InChIKey is HUSMIHCKLNZWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S2/c1-19-10-6-2-5-9-16-11-7-3-4-8-12(11)20(17,18)13(14)15/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline?
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline has a molecular weight of 323.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline is sourced from PubChem (CID 104925514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).