4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one

C16H24N2O3S — CID 95972144

IUPAC4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one
SMILESCC(C)[C@H]1CN(C(=O)CCCS(C)(=O)=O)c2ccccc2N1
InChIInChI=1S/C16H24N2O3S/c1-12(2)14-11-18(15-8-5-4-7-13(15)17-14)16(19)9-6-10-22(3,20)21/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3/t14-/m1/s1
InChIKeyNGZPFPXVQJFPIF-CQSZACIVSA-N
MW324.45 g/mol
LogP2.29
Rot. Bonds5

About 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one

4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one (PubChem CID 95972144) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one
PubChem CID95972144
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one
SMILESCC(C)[C@H]1CN(C(=O)CCCS(C)(=O)=O)c2ccccc2N1
InChIInChI=1S/C16H24N2O3S/c1-12(2)14-11-18(15-8-5-4-7-13(15)17-14)16(19)9-6-10-22(3,20)21/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3/t14-/m1/s1
InChIKeyNGZPFPXVQJFPIF-CQSZACIVSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one (CID 95972144) is 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one is CC(C)[C@H]1CN(C(=O)CCCS(C)(=O)=O)c2ccccc2N1.
What is the InChIKey of 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one?
The InChIKey is NGZPFPXVQJFPIF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(2)14-11-18(15-8-5-4-7-13(15)17-14)16(19)9-6-10-22(3,20)21/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one?
4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one has a molecular weight of 324.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]butan-1-one is sourced from PubChem (CID 95972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).