[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C19H27BrN2O3S — CID 43876992

IUPAC[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1
InChIInChI=1S/C19H27BrN2O3S/c1-15-4-3-9-21(13-15)19(23)17-7-10-22(11-8-17)26(24,25)14-16-5-2-6-18(20)12-16/h2,5-6,12,15,17H,3-4,7-11,13-14H2,1H3
InChIKeyWBCPZQBMEQWQQJ-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.25
Rot. Bonds4

About [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 43876992) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID43876992
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1
InChIInChI=1S/C19H27BrN2O3S/c1-15-4-3-9-21(13-15)19(23)17-7-10-22(11-8-17)26(24,25)14-16-5-2-6-18(20)12-16/h2,5-6,12,15,17H,3-4,7-11,13-14H2,1H3
InChIKeyWBCPZQBMEQWQQJ-UHFFFAOYSA-N
XLogP3.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43904545
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 30381596
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43875524
(3-methylpiperidin-1-yl)-[1-(3-phenylpropylsulfonyl)piperidin-4-yl]methanone
CID 113005867
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 43876992) is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)C1.
What is the InChIKey of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is WBCPZQBMEQWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c1-15-4-3-9-21(13-15)19(23)17-7-10-22(11-8-17)26(24,25)14-16-5-2-6-18(20)12-16/h2,5-6,12,15,17H,3-4,7-11,13-14H2,1H3.
What are the key properties of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 443.41 g/mol, XLogP of 3.25, 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]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 43876992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).