5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide

C12H19BrN2O2S — CID 8513346

IUPAC5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10-5-6-11(13)9-12(10)18(16,17)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyKHQJGRMBXGUOOI-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.99
Rot. Bonds6

About 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide

5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide (PubChem CID 8513346) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
PubChem CID8513346
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10-5-6-11(13)9-12(10)18(16,17)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyKHQJGRMBXGUOOI-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
5-bromo-N-[2-[ethyl(methyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 62045684
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843314
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-ethyl-N-methylacetamide
CID 104922529
N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106051733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide (CID 8513346) is 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The InChIKey is KHQJGRMBXGUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10-5-6-11(13)9-12(10)18(16,17)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 8513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).