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

C13H20BrN3O2S — CID 114379259

IUPAC3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCN(C)C1
InChIInChI=1S/C13H20BrN3O2S/c1-9-12(15)6-10(14)7-13(9)20(18,19)16-11-4-3-5-17(2)8-11/h6-7,11,16H,3-5,8,15H2,1-2H3
InChIKeyZPHLPIYRHDENJV-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.71
Rot. Bonds3

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

3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide (PubChem CID 114379259) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
PubChem CID114379259
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCN(C)C1
InChIInChI=1S/C13H20BrN3O2S/c1-9-12(15)6-10(14)7-13(9)20(18,19)16-11-4-3-5-17(2)8-11/h6-7,11,16H,3-5,8,15H2,1-2H3
InChIKeyZPHLPIYRHDENJV-UHFFFAOYSA-N
XLogP1.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
CID 114379990
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
2-amino-5-bromo-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54950213
3-amino-N-cyclobutyl-2,5-dimethylbenzenesulfonamide
CID 79889241
3-amino-N-(1,3-dimethylpiperidin-4-yl)-2,5-dimethylbenzenesulfonamide
CID 114502923
2-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222385
3-amino-5-bromo-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 114380220
4-bromo-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 116528485
N-(1-methylpiperidin-3-yl)naphthalene-1-sulfonamide
CID 115684087
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
2-(ethylamino)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 62146904
5-bromo-N-(1-ethylpiperidin-3-yl)-2-methylbenzenesulfonamide
CID 61170995

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide (CID 114379259) is 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCN(C)C1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is ZPHLPIYRHDENJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9-12(15)6-10(14)7-13(9)20(18,19)16-11-4-3-5-17(2)8-11/h6-7,11,16H,3-5,8,15H2,1-2H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 1.71, 3 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-methylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 114379259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).