2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide

C13H22BrN3O2S — CID 120716100

IUPAC2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1cc(N(C)C)ccc1Br
InChIInChI=1S/C13H22BrN3O2S/c1-4-7-15-8-9-16-20(18,19)13-10-11(17(2)3)5-6-12(13)14/h5-6,10,15-16H,4,7-9H2,1-3H3
InChIKeyJGVDNMCVUDVNBY-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.79
Rot. Bonds8

About 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide

2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 120716100) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID120716100
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC Name2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1cc(N(C)C)ccc1Br
InChIInChI=1S/C13H22BrN3O2S/c1-4-7-15-8-9-16-20(18,19)13-10-11(17(2)3)5-6-12(13)14/h5-6,10,15-16H,4,7-9H2,1-3H3
InChIKeyJGVDNMCVUDVNBY-UHFFFAOYSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
2-[[2-bromo-5-(dimethylamino)phenyl]sulfonylamino]-N-ethylacetamide
CID 71913427
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
2-bromo-N-[2-(ethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 119973707
3-bromo-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716139
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2-bromo-5-(dimethylamino)-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 97331120
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056
2-ethyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716001
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
2-bromo-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973933
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide (CID 120716100) is 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCNS(=O)(=O)c1cc(N(C)C)ccc1Br.
What is the InChIKey of 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is JGVDNMCVUDVNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-4-7-15-8-9-16-20(18,19)13-10-11(17(2)3)5-6-12(13)14/h5-6,10,15-16H,4,7-9H2,1-3H3.
What are the key properties of 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide?
2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120716100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).