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

C25H28N2O5S — CID 4092553

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIInChI=1S/C25H28N2O5S/c1-18-5-4-6-23(19(18)2)26-13-15-27(16-14-26)25(28)24-12-9-21(32-24)17-33(29,30)22-10-7-20(31-3)8-11-22/h4-12H,13-17H2,1-3H3
InChIKeyPDNWQTIPSVDUJE-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.84
Rot. Bonds6

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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 4092553) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID4092553
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIInChI=1S/C25H28N2O5S/c1-18-5-4-6-23(19(18)2)26-13-15-27(16-14-26)25(28)24-12-9-21(32-24)17-33(29,30)22-10-7-20(31-3)8-11-22/h4-12H,13-17H2,1-3H3
InChIKeyPDNWQTIPSVDUJE-UHFFFAOYSA-N
XLogP3.84
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone (CID 4092553) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone is COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is PDNWQTIPSVDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-18-5-4-6-23(19(18)2)26-13-15-27(16-14-26)25(28)24-12-9-21(32-24)17-33(29,30)22-10-7-20(31-3)8-11-22/h4-12H,13-17H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 468.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 4092553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).