[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone

C23H27BrN4O5S — CID 19333622

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H27BrN4O5S/c24-22-4-2-1-3-19(22)17-25-13-15-26(16-14-25)23(29)18-9-11-27(12-10-18)34(32,33)21-7-5-20(6-8-21)28(30)31/h1-8,18H,9-17H2
InChIKeyPKWCHDJXXVJXFU-UHFFFAOYSA-N
MW551.46 g/mol
LogP3.10
Rot. Bonds6

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 19333622) has the molecular formula C23H27BrN4O5S and a molecular weight of 551.46 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID19333622
Molecular FormulaC23H27BrN4O5S
Molecular Weight551.46 g/mol
Exact Mass550.09
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H27BrN4O5S/c24-22-4-2-1-3-19(22)17-25-13-15-26(16-14-25)23(29)18-9-11-27(12-10-18)34(32,33)21-7-5-20(6-8-21)28(30)31/h1-8,18H,9-17H2
InChIKeyPKWCHDJXXVJXFU-UHFFFAOYSA-N
XLogP3.10
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19333624
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511
[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602463
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 27840876
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]methanone
CID 143495345
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone (CID 19333622) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is PKWCHDJXXVJXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O5S/c24-22-4-2-1-3-19(22)17-25-13-15-26(16-14-25)23(29)18-9-11-27(12-10-18)34(32,33)21-7-5-20(6-8-21)28(30)31/h1-8,18H,9-17H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 551.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 19333622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).