3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one

C15H13N3O5S — CID 23119813

IUPAC3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5S/c1-10-15(19)16-13-7-2-3-8-14(13)17(10)24(22,23)12-6-4-5-11(9-12)18(20)21/h2-10H,1H3,(H,16,19)
InChIKeyKMHZPNMVVDQSKK-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one

3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 23119813) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID23119813
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5S/c1-10-15(19)16-13-7-2-3-8-14(13)17(10)24(22,23)12-6-4-5-11(9-12)18(20)21/h2-10H,1H3,(H,16,19)
InChIKeyKMHZPNMVVDQSKK-UHFFFAOYSA-N
XLogP2.13
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(4-tert-butylphenyl)sulfonyl-3-methyl-1,3-dihydroquinoxalin-2-one
CID 7100388
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
silver 3-nitrobenzenesulfonate
CID 139842266
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
2-(3-nitrophenyl)sulfonyl-4-propan-2-yl-1,2,4-oxadiazolidine-3,5-dione
CID 134117265

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one (CID 23119813) is 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one is CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is KMHZPNMVVDQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-10-15(19)16-13-7-2-3-8-14(13)17(10)24(22,23)12-6-4-5-11(9-12)18(20)21/h2-10H,1H3,(H,16,19).
What are the key properties of 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one?
3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 347.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-nitrophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 23119813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).