N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide

C13H20BrN3O2S — CID 43551014

IUPACN-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
SMILESCc1cc(Br)cc(N)c1NS(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H20BrN3O2S/c1-9-4-3-5-17(8-9)20(18,19)16-13-10(2)6-11(14)7-12(13)15/h6-7,9,16H,3-5,8,15H2,1-2H3
InChIKeyBHODFFFEJWLXRG-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.73
Rot. Bonds3

About N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide

N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide (PubChem CID 43551014) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
PubChem CID43551014
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC NameN-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
SMILESCc1cc(Br)cc(N)c1NS(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C13H20BrN3O2S/c1-9-4-3-5-17(8-9)20(18,19)16-13-10(2)6-11(14)7-12(13)15/h6-7,9,16H,3-5,8,15H2,1-2H3
InChIKeyBHODFFFEJWLXRG-UHFFFAOYSA-N
XLogP2.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-bromo-4-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 104814631
N-(2-amino-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 43330087
N-(4-bromo-2-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 43102128
N-(3-amino-4-bromophenyl)-3-methylpiperidine-1-sulfonamide
CID 79768125
N-(4-amino-3-bromophenyl)-3-methylpiperidine-1-sulfonamide
CID 82861668
N-(2-amino-5-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 112557529
N-(4-bromo-3-iodophenyl)-3-methylpiperidine-1-sulfonamide
CID 114259631
N-(2-amino-6-bromo-4-methylphenyl)-4-methylpiperidine-1-sulfonamide
CID 116813743
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)piperidine-1-sulfonamide
CID 63820971
2,3-dimethyl-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43109484
N-[2-(aminomethyl)-3-methylphenyl]-3-methylpiperidine-1-sulfonamide
CID 107802306
5-bromo-3-methyl-2-N-(propan-2-ylsulfamoyl)benzene-1,2-diamine
CID 114804604

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide?
The IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide (CID 43551014) is N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide is Cc1cc(Br)cc(N)c1NS(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide?
The InChIKey is BHODFFFEJWLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9-4-3-5-17(8-9)20(18,19)16-13-10(2)6-11(14)7-12(13)15/h6-7,9,16H,3-5,8,15H2,1-2H3.
What are the key properties of N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide?
N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-6-methylphenyl)-3-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 43551014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).