3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide

C13H19BrClN3O2S — CID 114502876

IUPAC3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CN(C)CCC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C13H19BrClN3O2S/c1-8-7-18(2)4-3-11(8)17-21(19,20)12-6-9(15)5-10(16)13(12)14/h5-6,8,11,17H,3-4,7,16H2,1-2H3
InChIKeyOBNAOKGERWXMGO-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.30
Rot. Bonds3

About 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide

3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide (PubChem CID 114502876) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
PubChem CID114502876
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC Name3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CN(C)CCC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C13H19BrClN3O2S/c1-8-7-18(2)4-3-11(8)17-21(19,20)12-6-9(15)5-10(16)13(12)14/h5-6,8,11,17H,3-4,7,16H2,1-2H3
InChIKeyOBNAOKGERWXMGO-UHFFFAOYSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.30
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-2-bromo-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzenesulfonamide
CID 62956544
3-amino-N-(1,3-dimethylpiperidin-4-yl)-2,5-dimethylbenzenesulfonamide
CID 114502923
3-amino-2-bromo-5-chloro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725620
2,5-dibromo-N-(1,3-dimethylpiperidin-4-yl)-4-methylbenzenesulfonamide
CID 115698504
4-amino-N-(1,3-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 114502894
2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
CID 113228817
4-bromo-N-(1,3-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 114383117
5-chloro-N-(1,3-dimethylpiperidin-4-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 114505759
5-bromo-4-[(1,3-dimethylpiperidin-4-yl)sulfamoyl]furan-2-carboxylic acid
CID 114503127
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
4-[(1,3-dimethylpiperidin-4-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 114503126
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide (CID 114502876) is 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide is CC1CN(C)CCC1NS(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is OBNAOKGERWXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O2S/c1-8-7-18(2)4-3-11(8)17-21(19,20)12-6-9(15)5-10(16)13(12)14/h5-6,8,11,17H,3-4,7,16H2,1-2H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 396.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 114502876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).