4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H18Br2N2O2S2 — CID 115985226

IUPAC4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C12H18Br2N2O2S2/c1-4-9(7-19-3)16(2)20(17,18)12-10(13)5-8(15)6-11(12)14/h5-6,9H,4,7,15H2,1-3H3
InChIKeyNLNSGTVHBGGCLD-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.56
Rot. Bonds6

About 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115985226) has the molecular formula C12H18Br2N2O2S2 and a molecular weight of 446.23 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115985226
Molecular FormulaC12H18Br2N2O2S2
Molecular Weight446.23 g/mol
Exact Mass443.92
IUPAC Name4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C12H18Br2N2O2S2/c1-4-9(7-19-3)16(2)20(17,18)12-10(13)5-8(15)6-11(12)14/h5-6,9H,4,7,15H2,1-3H3
InChIKeyNLNSGTVHBGGCLD-UHFFFAOYSA-N
XLogP3.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
4-amino-2,6-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295470
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
4-amino-2,6-dibromo-N,N-diethylbenzenesulfonamide
CID 43256888
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyrimidine-5-sulfonamide
CID 112664023
5-bromo-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551441
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551413
5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985199
5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115985226) is 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is NLNSGTVHBGGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O2S2/c1-4-9(7-19-3)16(2)20(17,18)12-10(13)5-8(15)6-11(12)14/h5-6,9H,4,7,15H2,1-3H3.
What are the key properties of 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 446.23 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115985226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).