[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone

C21H26N2O4S — CID 9496030

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-3-17-27-19-11-9-18(10-12-19)21(24)22-13-15-23(16-14-22)28(25,26)20-7-5-4-6-8-20/h4-12H,2-3,13-17H2,1H3
InChIKeySLBDUPFDWJHFSP-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.01
Rot. Bonds7

About [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone (PubChem CID 9496030) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
PubChem CID9496030
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-3-17-27-19-11-9-18(10-12-19)21(24)22-13-15-23(16-14-22)28(25,26)20-7-5-4-6-8-20/h4-12H,2-3,13-17H2,1H3
InChIKeySLBDUPFDWJHFSP-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-4-butoxybenzamide
CID 27510251
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone (CID 9496030) is [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
The InChIKey is SLBDUPFDWJHFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-3-17-27-19-11-9-18(10-12-19)21(24)22-13-15-23(16-14-22)28(25,26)20-7-5-4-6-8-20/h4-12H,2-3,13-17H2,1H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone has a molecular weight of 402.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 9496030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).