(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine

C17H16BrClN2O4S — CID 135058790

IUPAC(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H](Br)[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16BrClN2O4S/c18-16-5-2-10-20(17(16)12-3-1-4-13(19)11-12)26(24,25)15-8-6-14(7-9-15)21(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1
InChIKeyBHHGIUOCJLLRNJ-DLBZAZTESA-N
MW459.75 g/mol
LogP4.54
Rot. Bonds4

About (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine

(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 135058790) has the molecular formula C17H16BrClN2O4S and a molecular weight of 459.75 g/mol. Its IUPAC name is (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID135058790
Molecular FormulaC17H16BrClN2O4S
Molecular Weight459.75 g/mol
Exact Mass457.97
IUPAC Name(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H](Br)[C@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16BrClN2O4S/c18-16-5-2-10-20(17(16)12-3-1-4-13(19)11-12)26(24,25)15-8-6-14(7-9-15)21(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1
InChIKeyBHHGIUOCJLLRNJ-DLBZAZTESA-N
XLogP4.54
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.75
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335489
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
CID 71613858
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine (CID 135058790) is (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@H](Br)[C@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is BHHGIUOCJLLRNJ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H16BrClN2O4S/c18-16-5-2-10-20(17(16)12-3-1-4-13(19)11-12)26(24,25)15-8-6-14(7-9-15)21(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine?
(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine has a molecular weight of 459.75 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 135058790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).