3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H19BrN2O2S2 — CID 114380197

IUPAC3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H19BrN2O2S2/c1-8(4-5-18-3)15-19(16,17)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3
InChIKeyJJNVPBTVDQLVFB-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.76
Rot. Bonds6

About 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 114380197) has the molecular formula C12H19BrN2O2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID114380197
Molecular FormulaC12H19BrN2O2S2
Molecular Weight367.33 g/mol
Exact Mass366.01
IUPAC Name3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H19BrN2O2S2/c1-8(4-5-18-3)15-19(16,17)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3
InChIKeyJJNVPBTVDQLVFB-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.76
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

3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 114380177
3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 114380223
5-(aminomethyl)-2,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080287
4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113476908
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 114011389
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
2-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 114379316
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 114380197) is 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is JJNVPBTVDQLVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2/c1-8(4-5-18-3)15-19(16,17)12-7-10(13)6-11(14)9(12)2/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 367.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114380197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).