5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

C13H17BrN2O4S — CID 630446

IUPAC5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(Br)C(O)CC2C(N)=O)cc1
InChIInChI=1S/C13H17BrN2O4S/c1-8-2-4-9(5-3-8)21(19,20)16-7-10(14)12(17)6-11(16)13(15)18/h2-5,10-12,17H,6-7H2,1H3,(H2,15,18)
InChIKeyIGILZCCNJJEPLG-UHFFFAOYSA-N
MW377.26 g/mol
LogP0.37
Rot. Bonds3

About 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 630446) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
PubChem CID630446
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(Br)C(O)CC2C(N)=O)cc1
InChIInChI=1S/C13H17BrN2O4S/c1-8-2-4-9(5-3-8)21(19,20)16-7-10(14)12(17)6-11(16)13(15)18/h2-5,10-12,17H,6-7H2,1H3,(H2,15,18)
InChIKeyIGILZCCNJJEPLG-UHFFFAOYSA-N
XLogP0.37
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 126825870
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 141218443
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 8829281
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
CID 42597733
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (CID 630446) is 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(Br)C(O)CC2C(N)=O)cc1.
What is the InChIKey of 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is IGILZCCNJJEPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-8-2-4-9(5-3-8)21(19,20)16-7-10(14)12(17)6-11(16)13(15)18/h2-5,10-12,17H,6-7H2,1H3,(H2,15,18).
What are the key properties of 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 377.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 630446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).