1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

C12H16BrN3O3S — CID 77041493

IUPAC1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H16BrN3O3S/c13-10-3-5-11(6-4-10)20(18,19)16-7-1-2-9(8-16)12(14)15-17/h3-6,9,17H,1-2,7-8H2,(H2,14,15)
InChIKeyAGFGJNKBZUBRET-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.60
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 77041493) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
PubChem CID77041493
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H16BrN3O3S/c13-10-3-5-11(6-4-10)20(18,19)16-7-1-2-9(8-16)12(14)15-17/h3-6,9,17H,1-2,7-8H2,(H2,14,15)
InChIKeyAGFGJNKBZUBRET-UHFFFAOYSA-N
XLogP1.60
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
(3R)-1-(4-bromophenyl)sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 41302436
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
1-(4-bromophenyl)sulfonyl-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 24606231
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (CID 77041493) is 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is NC(=NO)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is AGFGJNKBZUBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c13-10-3-5-11(6-4-10)20(18,19)16-7-1-2-9(8-16)12(14)15-17/h3-6,9,17H,1-2,7-8H2,(H2,14,15).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 362.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 77041493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).