3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

C10H15FN2O2S2 — CID 63981154

IUPAC3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O2S2/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyNYUDHHKIGHRERT-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.44
Rot. Bonds6

About 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63981154) has the molecular formula C10H15FN2O2S2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63981154
Molecular FormulaC10H15FN2O2S2
Molecular Weight278.37 g/mol
Exact Mass278.06
IUPAC Name3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C10H15FN2O2S2/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyNYUDHHKIGHRERT-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.44
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

3-(aminomethyl)-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141430
3-amino-4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61126580
3-amino-4-fluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 114145999
3-amino-5-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63982222
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
3-amino-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104000
4-(2-aminoethoxy)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066211
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 63981154) is 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is NYUDHHKIGHRERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2S2/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 278.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63981154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).