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

C12H19BrN2O2S — CID 134282662

IUPAC3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10-11(13)6-4-7-12(10)18(16,17)14-8-5-9-15(2)3/h4,6-7,14H,5,8-9H2,1-3H3
InChIKeyGAOAGPDYPLJVPE-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.99
Rot. Bonds6

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

3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide (PubChem CID 134282662) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
PubChem CID134282662
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10-11(13)6-4-7-12(10)18(16,17)14-8-5-9-15(2)3/h4,6-7,14H,5,8-9H2,1-3H3
InChIKeyGAOAGPDYPLJVPE-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

3-[(3-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 71982237
3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
CID 106051784
N-[3-(dimethylamino)propyl]-2-hydroxybenzenesulfonamide
CID 81242201
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
3-bromo-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716139
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
CID 62145409
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide (CID 134282662) is 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)NCCCN(C)C.
What is the InChIKey of 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
The InChIKey is GAOAGPDYPLJVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10-11(13)6-4-7-12(10)18(16,17)14-8-5-9-15(2)3/h4,6-7,14H,5,8-9H2,1-3H3.
What are the key properties of 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide?
3-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 3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 134282662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).