2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

C11H16BrFN2O3S2 — CID 106308718

IUPAC2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESNc1cc(F)c(Br)cc1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H16BrFN2O3S2/c12-8-6-11(10(14)7-9(8)13)20(17,18)15-2-5-19-4-1-3-16/h6-7,15-16H,1-5,14H2
InChIKeyYVZGSIWBVKSQJK-UHFFFAOYSA-N
MW387.30 g/mol
LogP1.56
Rot. Bonds8

About 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106308718) has the molecular formula C11H16BrFN2O3S2 and a molecular weight of 387.30 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106308718
Molecular FormulaC11H16BrFN2O3S2
Molecular Weight387.30 g/mol
Exact Mass385.98
IUPAC Name2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESNc1cc(F)c(Br)cc1S(=O)(=O)NCCSCCCO
InChIInChI=1S/C11H16BrFN2O3S2/c12-8-6-11(10(14)7-9(8)13)20(17,18)15-2-5-19-4-1-3-16/h6-7,15-16H,1-5,14H2
InChIKeyYVZGSIWBVKSQJK-UHFFFAOYSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.56
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-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308765
2-amino-5-bromo-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 106308613
2-amino-5-bromo-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 106491894
2-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 106491866
ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491697
3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
CID 106308791
5-amino-2-bromo-4-fluoro-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840238
2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 106491434
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 103834752
2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
2-amino-5-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106491907

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (CID 106308718) is 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is Nc1cc(F)c(Br)cc1S(=O)(=O)NCCSCCCO.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is YVZGSIWBVKSQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O3S2/c12-8-6-11(10(14)7-9(8)13)20(17,18)15-2-5-19-4-1-3-16/h6-7,15-16H,1-5,14H2.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 387.30 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106308718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).