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

C13H20BrN3O2S — CID 65206502

IUPAC5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCN1CCCC(N(C)S(=O)(=O)c2cc(N)ccc2Br)C1
InChIInChI=1S/C13H20BrN3O2S/c1-16-7-3-4-11(9-16)17(2)20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyGSKNPLIECREYII-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.75
Rot. Bonds3

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

5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide (PubChem CID 65206502) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
PubChem CID65206502
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCN1CCCC(N(C)S(=O)(=O)c2cc(N)ccc2Br)C1
InChIInChI=1S/C13H20BrN3O2S/c1-16-7-3-4-11(9-16)17(2)20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyGSKNPLIECREYII-UHFFFAOYSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide (CID 65206502) is 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide is CN1CCCC(N(C)S(=O)(=O)c2cc(N)ccc2Br)C1.
What is the InChIKey of 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is GSKNPLIECREYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-16-7-3-4-11(9-16)17(2)20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11H,3-4,7,9,15H2,1-2H3.
What are the key properties of 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 65206502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).