[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone

C25H28N2O4S — CID 3241476

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIInChI=1S/C25H28N2O4S/c1-18-8-6-9-22(20(18)3)26-13-15-27(16-14-26)25(28)23-12-11-21(31-23)17-32(29,30)24-10-5-4-7-19(24)2/h4-12H,13-17H2,1-3H3
InChIKeyYGQUBOCWYGOXIE-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.14
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 3241476) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID3241476
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIInChI=1S/C25H28N2O4S/c1-18-8-6-9-22(20(18)3)26-13-15-27(16-14-26)25(28)23-12-11-21(31-23)17-32(29,30)24-10-5-4-7-19(24)2/h4-12H,13-17H2,1-3H3
InChIKeyYGQUBOCWYGOXIE-UHFFFAOYSA-N
XLogP4.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (CID 3241476) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is YGQUBOCWYGOXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-8-6-9-22(20(18)3)26-13-15-27(16-14-26)25(28)23-12-11-21(31-23)17-32(29,30)24-10-5-4-7-19(24)2/h4-12H,13-17H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 3241476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).