2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide

C12H17BrN2O2S — CID 114364377

IUPAC2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(CNC2CC2)cc(C)c1Br
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-9(7-15-10-3-4-10)6-11(12(8)13)18(16,17)14-2/h5-6,10,14-15H,3-4,7H2,1-2H3
InChIKeyBZJMTMBVDWPVKV-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.92
Rot. Bonds5

About 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide

2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide (PubChem CID 114364377) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide
PubChem CID114364377
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(CNC2CC2)cc(C)c1Br
InChIInChI=1S/C12H17BrN2O2S/c1-8-5-9(7-15-10-3-4-10)6-11(12(8)13)18(16,17)14-2/h5-6,10,14-15H,3-4,7H2,1-2H3
InChIKeyBZJMTMBVDWPVKV-UHFFFAOYSA-N
XLogP1.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551902
2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364856
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
5-[(cyclopropylamino)methyl]-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032651
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
5-[(cyclopropylamino)methyl]-N',N',2-trimethylbenzenesulfonohydrazide
CID 106074932
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144
2-bromo-N-(1-ethylcyclobutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365761
2-bromo-3-methyl-5-(methylaminomethyl)-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 106079464
N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
CID 105120221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide (CID 114364377) is 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(CNC2CC2)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is BZJMTMBVDWPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-8-5-9(7-15-10-3-4-10)6-11(12(8)13)18(16,17)14-2/h5-6,10,14-15H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide?
2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 333.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 114364377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).