2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide

C14H23BrN2O3S — CID 106054095

IUPAC2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NCCCCOC)c1
InChIInChI=1S/C14H23BrN2O3S/c1-11-8-12(10-16-2)9-13(14(11)15)21(18,19)17-6-4-5-7-20-3/h8-9,16-17H,4-7,10H2,1-3H3
InChIKeyUNWWTYPIPCVYAE-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.18
Rot. Bonds9

About 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide

2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106054095) has the molecular formula C14H23BrN2O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106054095
Molecular FormulaC14H23BrN2O3S
Molecular Weight379.32 g/mol
Exact Mass378.06
IUPAC Name2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(C)c(Br)c(S(=O)(=O)NCCCCOC)c1
InChIInChI=1S/C14H23BrN2O3S/c1-11-8-12(10-16-2)9-13(14(11)15)21(18,19)17-6-4-5-7-20-3/h8-9,16-17H,4-7,10H2,1-3H3
InChIKeyUNWWTYPIPCVYAE-UHFFFAOYSA-N
XLogP2.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.18
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

N-(5-methoxypentyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106092695
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082311
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602
2-bromo-N-(2,2-dimethylcyclopropyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364856
N-(5-methoxypentyl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106092805
2-bromo-3-methyl-5-(methylaminomethyl)-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 106079464
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
3-amino-2-bromo-5-chloro-N-(3-methoxypropyl)benzenesulfonamide
CID 55152906

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide (CID 106054095) is 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide is CNCc1cc(C)c(Br)c(S(=O)(=O)NCCCCOC)c1.
What is the InChIKey of 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is UNWWTYPIPCVYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3S/c1-11-8-12(10-16-2)9-13(14(11)15)21(18,19)17-6-4-5-7-20-3/h8-9,16-17H,4-7,10H2,1-3H3.
What are the key properties of 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 379.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106054095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).