N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide

C11H17BrN2O2S — CID 106058558

IUPACN-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)14-17(15,16)7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyQVCLTQZZDWDXIU-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.11
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide

N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide (PubChem CID 106058558) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
PubChem CID106058558
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)14-17(15,16)7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyQVCLTQZZDWDXIU-UHFFFAOYSA-N
XLogP2.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94717956
N-(4-bromo-3-methylphenyl)-2-chloroethanesulfonamide
CID 103609332
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110
N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141645
N-(3,4-dichlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106059504
N-(4-chlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106060812
N-(5-bromo-6-methyl-2-pyridinyl)-3-(methylamino)propane-1-sulfonamide
CID 106070390
3-amino-N-(3,4-dimethylphenyl)propane-1-sulfonamide
CID 60909550
N-(4-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 114138792
N-(3,4-dimethylphenyl)-3-hydroxypropane-1-sulfonamide
CID 94688171
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(4-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106086490

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide (CID 106058558) is N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide?
The InChIKey is QVCLTQZZDWDXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-9-8-10(4-5-11(9)12)14-17(15,16)7-3-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide?
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide has a molecular weight of 321.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106058558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).