[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

C20H21BrN2O3S — CID 92695052

IUPAC[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H21BrN2O3S/c1-13-9-14(2)12-22(11-13)20(24)15-3-8-19(18(10-15)23(25)26)27-17-6-4-16(21)5-7-17/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14+
InChIKeyWQAFCINHHAIVLU-OKILXGFUSA-N
MW449.37 g/mol
LogP5.63
Rot. Bonds4

About [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 92695052) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID92695052
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H21BrN2O3S/c1-13-9-14(2)12-22(11-13)20(24)15-3-8-19(18(10-15)23(25)26)27-17-6-4-16(21)5-7-17/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14+
InChIKeyWQAFCINHHAIVLU-OKILXGFUSA-N
XLogP5.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 4530606
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
CID 26462515
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
CID 67040318

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 92695052) is [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is WQAFCINHHAIVLU-OKILXGFUSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-13-9-14(2)12-22(11-13)20(24)15-3-8-19(18(10-15)23(25)26)27-17-6-4-16(21)5-7-17/h3-8,10,13-14H,9,11-12H2,1-2H3/t13-,14+.
What are the key properties of [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 449.37 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 92695052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).