(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

C20H22N2O4S — CID 24730389

IUPAC(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1
InChIKeyGWEVPJBEHDGDDL-UGSOOPFHSA-N
MW386.47 g/mol
LogP3.10
Rot. Bonds4

About (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 24730389) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID24730389
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1
InChIKeyGWEVPJBEHDGDDL-UGSOOPFHSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (CID 24730389) is (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is GWEVPJBEHDGDDL-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1.
What are the key properties of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 386.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 24730389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).