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

C17H23BrN2O4S — CID 30389996

IUPAC[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCOCC1
InChIInChI=1S/C17H23BrN2O4S/c18-16-3-1-14(2-4-16)13-25(22,23)20-7-5-15(6-8-20)17(21)19-9-11-24-12-10-19/h1-4,15H,5-13H2
InChIKeyJUPQYRTVIVVCPF-UHFFFAOYSA-N
MW431.35 g/mol
LogP1.85
Rot. Bonds4

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

[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 30389996) has the molecular formula C17H23BrN2O4S and a molecular weight of 431.35 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
PubChem CID30389996
Molecular FormulaC17H23BrN2O4S
Molecular Weight431.35 g/mol
Exact Mass430.06
IUPAC Name[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCOCC1
InChIInChI=1S/C17H23BrN2O4S/c18-16-3-1-14(2-4-16)13-25(22,23)20-7-5-15(6-8-20)17(21)19-9-11-24-12-10-19/h1-4,15H,5-13H2
InChIKeyJUPQYRTVIVVCPF-UHFFFAOYSA-N
XLogP1.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28566601
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
1-[(4-bromophenyl)methylsulfonyl]-N-(2,6-dichlorophenyl)piperidine-4-carboxamide
CID 30378518
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
[1-[(4-bromophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918722
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43885234
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 28569428

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone (CID 30389996) is [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone is O=C(C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)N1CCOCC1.
What is the InChIKey of [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is JUPQYRTVIVVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4S/c18-16-3-1-14(2-4-16)13-25(22,23)20-7-5-15(6-8-20)17(21)19-9-11-24-12-10-19/h1-4,15H,5-13H2.
What are the key properties of [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone?
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 431.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 30389996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).