2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide

C12H18Br2N2O3S — CID 107197612

IUPAC2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H18Br2N2O3S/c1-16(5-3-2-4-6-17)20(18,19)12-10(14)7-9(13)8-11(12)15/h7-8,17H,2-6,15H2,1H3
InChIKeyIESHBGRDIZJIGE-UHFFFAOYSA-N
MW430.16 g/mol
LogP2.58
Rot. Bonds7

About 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide

2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide (PubChem CID 107197612) has the molecular formula C12H18Br2N2O3S and a molecular weight of 430.16 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
PubChem CID107197612
Molecular FormulaC12H18Br2N2O3S
Molecular Weight430.16 g/mol
Exact Mass427.94
IUPAC Name2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H18Br2N2O3S/c1-16(5-3-2-4-6-17)20(18,19)12-10(14)7-9(13)8-11(12)15/h7-8,17H,2-6,15H2,1H3
InChIKeyIESHBGRDIZJIGE-UHFFFAOYSA-N
XLogP2.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4,6-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61127636
2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102991009
2-amino-4,6-dibromo-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61111099
2-amino-N-(5-hydroxypentyl)-N,3,6-trimethylbenzenesulfonamide
CID 107197606
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
4-amino-3-bromo-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230037
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
5-amino-4-fluoro-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197641
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608
2-amino-4,6-dibromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843936
2-amino-4-bromo-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43258905
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide (CID 107197612) is 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide is CN(CCCCCO)S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The InChIKey is IESHBGRDIZJIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O3S/c1-16(5-3-2-4-6-17)20(18,19)12-10(14)7-9(13)8-11(12)15/h7-8,17H,2-6,15H2,1H3.
What are the key properties of 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide has a molecular weight of 430.16 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107197612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).