[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

C21H24N2O5S — CID 27510394

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-3-15-28-19-10-9-17(16-20(19)27-2)21(24)22-11-13-23(14-12-22)29(25,26)18-7-5-4-6-8-18/h3-10,16H,1,11-15H2,2H3
InChIKeyXLMKFJIMIYZPKS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.41
Rot. Bonds7

About [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (PubChem CID 27510394) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
PubChem CID27510394
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-3-15-28-19-10-9-17(16-20(19)27-2)21(24)22-11-13-23(14-12-22)29(25,26)18-7-5-4-6-8-18/h3-10,16H,1,11-15H2,2H3
InChIKeyXLMKFJIMIYZPKS-UHFFFAOYSA-N
XLogP2.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
4-(3-methoxy-4-prop-2-enoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32504642
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27259483
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
2-[2-methoxy-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]phenoxy]-1-morpholin-4-ylethanone
CID 25162377
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (CID 27510394) is [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The InChIKey is XLMKFJIMIYZPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-15-28-19-10-9-17(16-20(19)27-2)21(24)22-11-13-23(14-12-22)29(25,26)18-7-5-4-6-8-18/h3-10,16H,1,11-15H2,2H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone has a molecular weight of 416.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 27510394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).