4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

C11H17BrN2O2S2 — CID 113476908

IUPAC4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H17BrN2O2S2/c1-8(5-6-17-2)14-18(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyZMHLXLPCYUICCD-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.45
Rot. Bonds6

About 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 113476908) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID113476908
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H17BrN2O2S2/c1-8(5-6-17-2)14-18(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyZMHLXLPCYUICCD-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380197
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
CID 65309900
3-amino-4-bromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 107212467
4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080152
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
2-[(4-amino-3-bromophenyl)sulfonylamino]-N,N-diethylpropanamide
CID 115597824
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 113476908) is 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CSCCC(C)NS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is ZMHLXLPCYUICCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-8(5-6-17-2)14-18(15,16)9-3-4-11(13)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 353.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 113476908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).