2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline

C12H16BrClN2O3S — CID 102955319

IUPAC2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1
InChIInChI=1S/C12H16BrClN2O3S/c1-19-9-3-2-4-16(7-9)20(17,18)11-6-8(14)5-10(15)12(11)13/h5-6,9H,2-4,7,15H2,1H3
InChIKeyRLZMBCUXRJGYET-UHFFFAOYSA-N
MW383.70 g/mol
LogP2.48
Rot. Bonds3

About 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline

2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline (PubChem CID 102955319) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
PubChem CID102955319
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
SMILESCOC1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1
InChIInChI=1S/C12H16BrClN2O3S/c1-19-9-3-2-4-16(7-9)20(17,18)11-6-8(14)5-10(15)12(11)13/h5-6,9H,2-4,7,15H2,1H3
InChIKeyRLZMBCUXRJGYET-UHFFFAOYSA-N
XLogP2.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
1-[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964793
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 62957756
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylazetidin-3-yl]methanol
CID 107213103
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
3-(3-methoxypiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106505482

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline (CID 102955319) is 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline is COC1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1.
What is the InChIKey of 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is RLZMBCUXRJGYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S/c1-19-9-3-2-4-16(7-9)20(17,18)11-6-8(14)5-10(15)12(11)13/h5-6,9H,2-4,7,15H2,1H3.
What are the key properties of 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline?
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline has a molecular weight of 383.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 102955319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).