4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

C22H28N4O4S — CID 68795414

IUPAC4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC1(C)CN(S(C)(=O)=O)CCN1c1ccc(N2CCN(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C22H28N4O4S/c1-22(2)16-23(31(3,29)30)12-15-26(22)18-10-8-17(9-11-18)24-13-14-25(21(27)28)20-7-5-4-6-19(20)24/h4-11H,12-16H2,1-3H3,(H,27,28)
InChIKeyIUCVUKMRLIKPAR-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.18
Rot. Bonds3

About 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 68795414) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID68795414
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC1(C)CN(S(C)(=O)=O)CCN1c1ccc(N2CCN(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C22H28N4O4S/c1-22(2)16-23(31(3,29)30)12-15-26(22)18-10-8-17(9-11-18)24-13-14-25(21(27)28)20-7-5-4-6-19(20)24/h4-11H,12-16H2,1-3H3,(H,27,28)
InChIKeyIUCVUKMRLIKPAR-UHFFFAOYSA-N
XLogP3.18
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 68795414) is 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC1(C)CN(S(C)(=O)=O)CCN1c1ccc(N2CCN(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is IUCVUKMRLIKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-22(2)16-23(31(3,29)30)12-15-26(22)18-10-8-17(9-11-18)24-13-14-25(21(27)28)20-7-5-4-6-19(20)24/h4-11H,12-16H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 444.56 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 68795414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).