1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one

C17H18N2O3S — CID 110669660

IUPAC1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one
SMILESCc1cccc(CS(=O)(=O)N2CC(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C17H18N2O3S/c1-13-6-5-7-14(10-13)12-23(21,22)19-11-17(20)18(2)15-8-3-4-9-16(15)19/h3-10H,11-12H2,1-2H3
InChIKeyIURYEUBKPNCHQF-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.31
Rot. Bonds3

About 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one

1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one (PubChem CID 110669660) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one
PubChem CID110669660
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one
SMILESCc1cccc(CS(=O)(=O)N2CC(=O)N(C)c3ccccc32)c1
InChIInChI=1S/C17H18N2O3S/c1-13-6-5-7-14(10-13)12-23(21,22)19-11-17(20)18(2)15-8-3-4-9-16(15)19/h3-10H,11-12H2,1-2H3
InChIKeyIURYEUBKPNCHQF-UHFFFAOYSA-N
XLogP2.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(2-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one
CID 110669659
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
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3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
4-(2,4-dimethylphenyl)-1-methyl-3H-quinoxalin-2-one
CID 117006699
3,5-dimethyl-4-[(3-methylphenyl)methylsulfonyl]morpholine
CID 110292405
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110729947
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 122245178
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one?
The IUPAC name of 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one (CID 110669660) is 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one.
What is the SMILES notation for 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one?
The canonical SMILES for 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one is Cc1cccc(CS(=O)(=O)N2CC(=O)N(C)c3ccccc32)c1.
What is the InChIKey of 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one?
The InChIKey is IURYEUBKPNCHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-6-5-7-14(10-13)12-23(21,22)19-11-17(20)18(2)15-8-3-4-9-16(15)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one?
1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methylphenyl)methylsulfonyl]-3H-quinoxalin-2-one is sourced from PubChem (CID 110669660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).