[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H23N3O4S — CID 5307847

IUPAC[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C22H23N3O4S/c1-17-5-8-19(9-6-17)30(27,28)16-18-7-10-20(29-18)22(26)25-14-12-24(13-15-25)21-4-2-3-11-23-21/h2-11H,12-16H2,1H3
InChIKeyOKULZUFJSDIYHC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.92
Rot. Bonds5

About [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 5307847) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID5307847
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C22H23N3O4S/c1-17-5-8-19(9-6-17)30(27,28)16-18-7-10-20(29-18)22(26)25-14-12-24(13-15-25)21-4-2-3-11-23-21/h2-11H,12-16H2,1H3
InChIKeyOKULZUFJSDIYHC-UHFFFAOYSA-N
XLogP2.92
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 5307847) is [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)cc1.
What is the InChIKey of [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OKULZUFJSDIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-17-5-8-19(9-6-17)30(27,28)16-18-7-10-20(29-18)22(26)25-14-12-24(13-15-25)21-4-2-3-11-23-21/h2-11H,12-16H2,1H3.
What are the key properties of [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 425.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylphenyl)sulfonylmethyl]furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 5307847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).