(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H26N2O5S — CID 1262772

IUPAC(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-15-5-8-20(16(2)13-15)29(25,26)23-11-9-22(10-12-23)21(24)17-6-7-18(27-3)19(14-17)28-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyPYIWKBFJRKOJHK-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.47
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1262772) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1262772
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-15-5-8-20(16(2)13-15)29(25,26)23-11-9-22(10-12-23)21(24)17-6-7-18(27-3)19(14-17)28-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyPYIWKBFJRKOJHK-UHFFFAOYSA-N
XLogP2.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 742896
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide
CID 21806575
4-Methoxy-3-(3-Methoxypropoxy)-N-{[(3s,4s)-4-{[(4-Methylphenyl)sulfonyl]amino}pyrrolidin-3-Yl]methyl}-N-(Propan-2-Yl)benzamide
CID 91664005
4-[(6,7-Dimethoxy-3,4-Dihydro-1h-Isoquinolin-2-Yl)carbonyl]benzenesulfonamide
CID 122189301
2-[4,5-dimethoxy-2-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 44448522
4-(1-(4-Fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzenesulfonamide
CID 137639095
3,4,5-trimethoxy-N-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42601236
1-(3,4-Dimethoxybenzoyl)-4-(2-methylbenzyl)piperazine
CID 998067
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1151649
N-(3-benzoyl-1,1-dioxido-2-pentyl-2H-1,2-benzothiazin-4-yl)-3,4-dimethoxybenzamide
CID 1864888
(4-Benzylpiperazin-1-yl)-(3,4-diethoxyphenyl)methanone
CID 1108340
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 1262772) is (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PYIWKBFJRKOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-5-8-20(16(2)13-15)29(25,26)23-11-9-22(10-12-23)21(24)17-6-7-18(27-3)19(14-17)28-4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 418.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1262772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).