[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

C22H26N2O6S — CID 32741288

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O6S/c1-4-15-30-20-10-5-17(16-21(20)29-3)22(25)23-11-13-24(14-12-23)31(26,27)19-8-6-18(28-2)7-9-19/h4-10,16H,1,11-15H2,2-3H3
InChIKeyPYNIIAFQECYWEB-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.42
Rot. Bonds8

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (PubChem CID 32741288) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
PubChem CID32741288
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C22H26N2O6S/c1-4-15-30-20-10-5-17(16-21(20)29-3)22(25)23-11-13-24(14-12-23)31(26,27)19-8-6-18(28-2)7-9-19/h4-10,16H,1,11-15H2,2-3H3
InChIKeyPYNIIAFQECYWEB-UHFFFAOYSA-N
XLogP2.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27510394
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
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55570724
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (CID 32741288) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The InChIKey is PYNIIAFQECYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-15-30-20-10-5-17(16-21(20)29-3)22(25)23-11-13-24(14-12-23)31(26,27)19-8-6-18(28-2)7-9-19/h4-10,16H,1,11-15H2,2-3H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone has a molecular weight of 446.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 32741288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).