(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

C17H14Cl2N2O4S — CID 24730378

IUPAC(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O4S/c1-9-16(22)20-14-8-11(26(2,24)25)4-6-15(14)21(9)17(23)12-5-3-10(18)7-13(12)19/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyPKFXGXPACZJUMH-VIFPVBQESA-N
MW413.28 g/mol
LogP3.38
Rot. Bonds2

About (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 24730378) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID24730378
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Name(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O4S/c1-9-16(22)20-14-8-11(26(2,24)25)4-6-15(14)21(9)17(23)12-5-3-10(18)7-13(12)19/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyPKFXGXPACZJUMH-VIFPVBQESA-N
XLogP3.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (CID 24730378) is (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is C[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is PKFXGXPACZJUMH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-9-16(22)20-14-8-11(26(2,24)25)4-6-15(14)21(9)17(23)12-5-3-10(18)7-13(12)19/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1.
What are the key properties of (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 413.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,4-dichlorobenzoyl)-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 24730378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).