2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline

C27H26N8O2S — CID 5300036

IUPAC2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline
SMILESCc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N8O2S/c1-19-16-22(35-18-28-31-32-35)17-20(2)26(19)38(36,37)34-14-12-33(13-15-34)27-25(21-8-4-3-5-9-21)29-23-10-6-7-11-24(23)30-27/h3-11,16-18H,12-15H2,1-2H3
InChIKeyXSGLECQLKUSWDO-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline

2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline (PubChem CID 5300036) has the molecular formula C27H26N8O2S and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline.

Molecular Properties

Compound Name2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline
PubChem CID5300036
Molecular FormulaC27H26N8O2S
Molecular Weight526.63 g/mol
Exact Mass526.19
IUPAC Name2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline
SMILESCc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H26N8O2S/c1-19-16-22(35-18-28-31-32-35)17-20(2)26(19)38(36,37)34-14-12-33(13-15-34)27-25(21-8-4-3-5-9-21)29-23-10-6-7-11-24(23)30-27/h3-11,16-18H,12-15H2,1-2H3
InChIKeyXSGLECQLKUSWDO-UHFFFAOYSA-N
XLogP3.40
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline?
The IUPAC name of 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline (CID 5300036) is 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline.
What is the SMILES notation for 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline?
The canonical SMILES for 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline is Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline?
The InChIKey is XSGLECQLKUSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2S/c1-19-16-22(35-18-28-31-32-35)17-20(2)26(19)38(36,37)34-14-12-33(13-15-34)27-25(21-8-4-3-5-9-21)29-23-10-6-7-11-24(23)30-27/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline?
2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline has a molecular weight of 526.63 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline is sourced from PubChem (CID 5300036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).