[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone

C24H26N2O4S — CID 22554723

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccc(C)cc4)o3)CC2)c1
InChIInChI=1S/C24H26N2O4S/c1-18-6-9-22(10-7-18)31(28)17-21-8-11-23(30-21)24(27)26-14-12-25(13-15-26)19-4-3-5-20(16-19)29-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyDVIGQHWLEBLSJW-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.87
Rot. Bonds6

About [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone (PubChem CID 22554723) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
PubChem CID22554723
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccc(C)cc4)o3)CC2)c1
InChIInChI=1S/C24H26N2O4S/c1-18-6-9-22(10-7-18)31(28)17-21-8-11-23(30-21)24(27)26-14-12-25(13-15-26)19-4-3-5-20(16-19)29-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeyDVIGQHWLEBLSJW-UHFFFAOYSA-N
XLogP3.87
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone (CID 22554723) is [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone is COc1cccc(N2CCN(C(=O)c3ccc(CS(=O)c4ccc(C)cc4)o3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The InChIKey is DVIGQHWLEBLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-18-6-9-22(10-7-18)31(28)17-21-8-11-23(30-21)24(27)26-14-12-25(13-15-26)19-4-3-5-20(16-19)29-2/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)sulfinylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 22554723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).