[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C17H23BrN2O3S — CID 46772551

IUPAC[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCC1
InChIInChI=1S/C17H23BrN2O3S/c18-16-5-3-4-14(12-16)13-24(22,23)20-10-6-15(7-11-20)17(21)19-8-1-2-9-19/h3-5,12,15H,1-2,6-11,13H2
InChIKeyXOYLILKWJNFUOI-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.61
Rot. Bonds4

About [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46772551) has the molecular formula C17H23BrN2O3S and a molecular weight of 415.35 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46772551
Molecular FormulaC17H23BrN2O3S
Molecular Weight415.35 g/mol
Exact Mass414.06
IUPAC Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCC1
InChIInChI=1S/C17H23BrN2O3S/c18-16-5-3-4-14(12-16)13-24(22,23)20-10-6-15(7-11-20)17(21)19-8-1-2-9-19/h3-5,12,15H,1-2,6-11,13H2
InChIKeyXOYLILKWJNFUOI-UHFFFAOYSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43875524
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 30389996
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 46772551) is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCCC1.
What is the InChIKey of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XOYLILKWJNFUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3S/c18-16-5-3-4-14(12-16)13-24(22,23)20-10-6-15(7-11-20)17(21)19-8-1-2-9-19/h3-5,12,15H,1-2,6-11,13H2.
What are the key properties of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 415.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46772551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).