2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline

C21H22ClN3O2S — CID 30848906

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline
SMILESCC1CCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-15-10-12-25(13-11-15)20-21(24-19-5-3-2-4-18(19)23-20)28(26,27)14-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3
InChIKeyUWUOSYKLNDPOCL-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.49
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline

2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline (PubChem CID 30848906) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline
PubChem CID30848906
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline
SMILESCC1CCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2S/c1-15-10-12-25(13-11-15)20-21(24-19-5-3-2-4-18(19)23-20)28(26,27)14-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3
InChIKeyUWUOSYKLNDPOCL-UHFFFAOYSA-N
XLogP4.49
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline (CID 30848906) is 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline is CC1CCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline?
The InChIKey is UWUOSYKLNDPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-15-10-12-25(13-11-15)20-21(24-19-5-3-2-4-18(19)23-20)28(26,27)14-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline?
2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline has a molecular weight of 415.95 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylpiperidin-1-yl)quinoxaline is sourced from PubChem (CID 30848906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).