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

C23H27BrClN3O3S — CID 43875524

IUPAC[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27BrClN3O3S/c24-20-4-1-3-18(15-20)17-32(30,31)28-9-7-19(8-10-28)23(29)27-13-11-26(12-14-27)22-6-2-5-21(25)16-22/h1-6,15-16,19H,7-14,17H2
InChIKeyKRTRCYMPILNEAJ-UHFFFAOYSA-N
MW540.91 g/mol
LogP3.99
Rot. Bonds5

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

[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 43875524) has the molecular formula C23H27BrClN3O3S and a molecular weight of 540.91 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID43875524
Molecular FormulaC23H27BrClN3O3S
Molecular Weight540.91 g/mol
Exact Mass539.06
IUPAC Name[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27BrClN3O3S/c24-20-4-1-3-18(15-20)17-32(30,31)28-9-7-19(8-10-28)23(29)27-13-11-26(12-14-27)22-6-2-5-21(25)16-22/h1-6,15-16,19H,7-14,17H2
InChIKeyKRTRCYMPILNEAJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.91
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone with MolForge

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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-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 46770098
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 2234205
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 43875524) is [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is KRTRCYMPILNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O3S/c24-20-4-1-3-18(15-20)17-32(30,31)28-9-7-19(8-10-28)23(29)27-13-11-26(12-14-27)22-6-2-5-21(25)16-22/h1-6,15-16,19H,7-14,17H2.
What are the key properties of [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 540.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43875524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).