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

C25H28N2O4S — CID 3245546

IUPAC[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1
InChIInChI=1S/C25H28N2O4S/c1-18-7-6-9-21(15-18)27-14-13-26(16-20(27)3)25(28)23-12-11-22(31-23)17-32(29,30)24-10-5-4-8-19(24)2/h4-12,15,20H,13-14,16-17H2,1-3H3
InChIKeyDMSVJCZHKPNIAH-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.22
Rot. Bonds5

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

[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 3245546) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID3245546
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1
InChIInChI=1S/C25H28N2O4S/c1-18-7-6-9-21(15-18)27-14-13-26(16-20(27)3)25(28)23-12-11-22(31-23)17-32(29,30)24-10-5-4-8-19(24)2/h4-12,15,20H,13-14,16-17H2,1-3H3
InChIKeyDMSVJCZHKPNIAH-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone (CID 3245546) is [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1.
What is the InChIKey of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is DMSVJCZHKPNIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-18-7-6-9-21(15-18)27-14-13-26(16-20(27)3)25(28)23-12-11-22(31-23)17-32(29,30)24-10-5-4-8-19(24)2/h4-12,15,20H,13-14,16-17H2,1-3H3.
What are the key properties of [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone?
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 3245546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).