2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole

C23H23N3O3S — CID 24783813

IUPAC2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole
SMILESCCN1CCN(c2nc3cccc(S(=O)(=O)c4cccc5ccccc45)c3o2)CC1
InChIInChI=1S/C23H23N3O3S/c1-2-25-13-15-26(16-14-25)23-24-19-10-6-12-21(22(19)29-23)30(27,28)20-11-5-8-17-7-3-4-9-18(17)20/h3-12H,2,13-16H2,1H3
InChIKeyLMPQEEPXLZFGFS-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole

2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole (PubChem CID 24783813) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole
PubChem CID24783813
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole
SMILESCCN1CCN(c2nc3cccc(S(=O)(=O)c4cccc5ccccc45)c3o2)CC1
InChIInChI=1S/C23H23N3O3S/c1-2-25-13-15-26(16-14-25)23-24-19-10-6-12-21(22(19)29-23)30(27,28)20-11-5-8-17-7-3-4-9-18(17)20/h3-12H,2,13-16H2,1H3
InChIKeyLMPQEEPXLZFGFS-UHFFFAOYSA-N
XLogP3.96
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole (CID 24783813) is 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole is CCN1CCN(c2nc3cccc(S(=O)(=O)c4cccc5ccccc45)c3o2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole?
The InChIKey is LMPQEEPXLZFGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-2-25-13-15-26(16-14-25)23-24-19-10-6-12-21(22(19)29-23)30(27,28)20-11-5-8-17-7-3-4-9-18(17)20/h3-12H,2,13-16H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole?
2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole has a molecular weight of 421.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 24783813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).