3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide

C11H17BrN2O3S2 — CID 114380223

IUPAC3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC(C)CS(C)=O
InChIInChI=1S/C11H17BrN2O3S2/c1-7(6-18(3)15)14-19(16,17)11-5-9(12)4-10(13)8(11)2/h4-5,7,14H,6,13H2,1-3H3
InChIKeyVDMUBDGFIOEPKL-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.39
Rot. Bonds5

About 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide

3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide (PubChem CID 114380223) has the molecular formula C11H17BrN2O3S2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
PubChem CID114380223
Molecular FormulaC11H17BrN2O3S2
Molecular Weight369.31 g/mol
Exact Mass367.99
IUPAC Name3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC(C)CS(C)=O
InChIInChI=1S/C11H17BrN2O3S2/c1-7(6-18(3)15)14-19(16,17)11-5-9(12)4-10(13)8(11)2/h4-5,7,14H,6,13H2,1-3H3
InChIKeyVDMUBDGFIOEPKL-UHFFFAOYSA-N
XLogP1.39
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 114380177
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380197
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
2-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 114379316
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 114380242
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 114379785
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259
3-amino-5-bromo-2-methyl-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 114380334
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide (CID 114380223) is 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NC(C)CS(C)=O.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide?
The InChIKey is VDMUBDGFIOEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S2/c1-7(6-18(3)15)14-19(16,17)11-5-9(12)4-10(13)8(11)2/h4-5,7,14H,6,13H2,1-3H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide has a molecular weight of 369.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114380223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).