N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide

C13H18Br2N2O2S — CID 107172943

IUPACN-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-17(11-3-2-7-16-8-6-11)20(18,19)13-5-4-10(14)9-12(13)15/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyAHDOGZKNDJYLKU-UHFFFAOYSA-N
MW426.17 g/mol
LogP2.97
Rot. Bonds3

About N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide

N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide (PubChem CID 107172943) has the molecular formula C13H18Br2N2O2S and a molecular weight of 426.17 g/mol. Its IUPAC name is N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
PubChem CID107172943
Molecular FormulaC13H18Br2N2O2S
Molecular Weight426.17 g/mol
Exact Mass423.95
IUPAC NameN-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H18Br2N2O2S/c1-17(11-3-2-7-16-8-6-11)20(18,19)13-5-4-10(14)9-12(13)15/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyAHDOGZKNDJYLKU-UHFFFAOYSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650717
2-bromo-4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297707
5-bromo-2-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606983
2,4-dibromo-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301061
4-amino-2-bromo-N-cyclohexyl-N-methylbenzenesulfonamide
CID 43255875
4-bromo-N,2,5-trimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965599
N-(azepan-4-yl)-N,2,5-trimethylthiophene-3-sulfonamide
CID 107173135
4-bromo-N-methyl-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119979113
5-bromo-2-ethoxy-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644419
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
3-bromo-2-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 120999700
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide (CID 107172943) is N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide is CN(C1CCCNCC1)S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide?
The InChIKey is AHDOGZKNDJYLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2S/c1-17(11-3-2-7-16-8-6-11)20(18,19)13-5-4-10(14)9-12(13)15/h4-5,9,11,16H,2-3,6-8H2,1H3.
What are the key properties of N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide?
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide has a molecular weight of 426.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 107172943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).