3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

C10H14F2N2O2S2 — CID 107343575

IUPAC3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C10H14F2N2O2S2/c1-17-6-2-5-14-18(15,16)8-4-3-7(11)10(13)9(8)12/h3-4,14H,2,5-6,13H2,1H3
InChIKeyHBSMQRZVJULCFS-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.58
Rot. Bonds6

About 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 107343575) has the molecular formula C10H14F2N2O2S2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID107343575
Molecular FormulaC10H14F2N2O2S2
Molecular Weight296.36 g/mol
Exact Mass296.05
IUPAC Name3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C10H14F2N2O2S2/c1-17-6-2-5-14-18(15,16)8-4-3-7(11)10(13)9(8)12/h3-4,14H,2,5-6,13H2,1H3
InChIKeyHBSMQRZVJULCFS-UHFFFAOYSA-N
XLogP1.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
3-amino-N-but-3-enyl-2,4-difluorobenzenesulfonamide
CID 107343822
3-amino-2,4-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 107343624
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
2-amino-N-(3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63962498

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 107343575) is 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is HBSMQRZVJULCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2S2/c1-17-6-2-5-14-18(15,16)8-4-3-7(11)10(13)9(8)12/h3-4,14H,2,5-6,13H2,1H3.
What are the key properties of 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 296.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 107343575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).