(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

C18H17ClN2O4S — CID 20850130

IUPAC(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-18(23)20-15-10-13(26(2,24)25)7-8-16(15)21(11)17(22)9-12-5-3-4-6-14(12)19/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyKTJAGRLXCCDTJR-NSHDSACASA-N
MW392.86 g/mol
LogP2.66
Rot. Bonds3

About (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 20850130) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID20850130
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-18(23)20-15-10-13(26(2,24)25)7-8-16(15)21(11)17(22)9-12-5-3-4-6-14(12)19/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyKTJAGRLXCCDTJR-NSHDSACASA-N
XLogP2.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (CID 20850130) is (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is C[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1ccccc1Cl.
What is the InChIKey of (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is KTJAGRLXCCDTJR-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-11-18(23)20-15-10-13(26(2,24)25)7-8-16(15)21(11)17(22)9-12-5-3-4-6-14(12)19/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 392.86 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 20850130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).