2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide

C14H21BrN2O2S — CID 114364856

IUPAC2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NC2CC2(C)C)c1
InChIInChI=1S/C14H21BrN2O2S/c1-9-5-10(8-16-4)6-11(13(9)15)20(18,19)17-12-7-14(12,2)3/h5-6,12,16-17H,7-8H2,1-4H3
InChIKeyHTKDXSAFOYOBQC-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.55
Rot. Bonds5

About 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide

2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 114364856) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
PubChem CID114364856
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NC2CC2(C)C)c1
InChIInChI=1S/C14H21BrN2O2S/c1-9-5-10(8-16-4)6-11(13(9)15)20(18,19)17-12-7-14(12,2)3/h5-6,12,16-17H,7-8H2,1-4H3
InChIKeyHTKDXSAFOYOBQC-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551902
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
2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106054095
2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide
CID 114364377
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082311
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
5-(aminomethyl)-2-bromo-3-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084552
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 106032235

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide (CID 114364856) is 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide is CNCc1cc(C)c(Br)c(S(=O)(=O)NC2CC2(C)C)c1.
What is the InChIKey of 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is HTKDXSAFOYOBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-9-5-10(8-16-4)6-11(13(9)15)20(18,19)17-12-7-14(12,2)3/h5-6,12,16-17H,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 114364856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).