[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone

C22H26N2O4S — CID 22429113

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-3-9-20(10-4-17)29(26,27)22(11-12-22)21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10H,11-16H2,1-2H3
InChIKeyFJHLUCPCRYKMMT-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.66
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (PubChem CID 22429113) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
PubChem CID22429113
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-3-9-20(10-4-17)29(26,27)22(11-12-22)21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10H,11-16H2,1-2H3
InChIKeyFJHLUCPCRYKMMT-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (CID 22429113) is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is COc1ccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The InChIKey is FJHLUCPCRYKMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-3-9-20(10-4-17)29(26,27)22(11-12-22)21(25)24-15-13-23(14-16-24)18-5-7-19(28-2)8-6-18/h3-10H,11-16H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is sourced from PubChem (CID 22429113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).