2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

C11H17FN2O3S2 — CID 106308765

IUPAC2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESNc1cc(F)ccc1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H17FN2O3S2/c12-9-2-3-11(10(13)8-9)19(16,17)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2
InChIKeyQNPGWARDTOBWQB-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.80
Rot. Bonds8

About 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106308765) has the molecular formula C11H17FN2O3S2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106308765
Molecular FormulaC11H17FN2O3S2
Molecular Weight308.40 g/mol
Exact Mass308.07
IUPAC Name2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESNc1cc(F)ccc1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H17FN2O3S2/c12-9-2-3-11(10(13)8-9)19(16,17)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2
InChIKeyQNPGWARDTOBWQB-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308718
2-amino-4-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 106153098
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
CID 106308791
2-[(2-amino-4-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 43567163
2-amino-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758427
2-amino-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 61111572
2-amino-4-fluoro-N-[2-(furan-2-yl)ethyl]benzenesulfonamide
CID 61128180
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
2-amino-4-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081228
2-amino-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 43345862
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (CID 106308765) is 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is Nc1cc(F)ccc1S(=O)(=O)NCCSCCCO.
What is the InChIKey of 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is QNPGWARDTOBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S2/c12-9-2-3-11(10(13)8-9)19(16,17)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7,13H2.
What are the key properties of 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106308765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).