1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one

C17H15N3O5S — CID 8594079

IUPAC1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C17H15N3O5S/c1-13-5-7-16(8-6-13)26(24,25)19-10-9-18(17(19)21)12-14-3-2-4-15(11-14)20(22)23/h2-11H,12H2,1H3
InChIKeyFYRFKHOEPBYITJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one

1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one (PubChem CID 8594079) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one
PubChem CID8594079
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C17H15N3O5S/c1-13-5-7-16(8-6-13)26(24,25)19-10-9-18(17(19)21)12-14-3-2-4-15(11-14)20(22)23/h2-11H,12H2,1H3
InChIKeyFYRFKHOEPBYITJ-UHFFFAOYSA-N
XLogP2.15
TPSA104.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-(4-methylphenyl)sulfonyl-3-(naphthalen-1-ylmethyl)imidazol-2-one
CID 8594078
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148836
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
1-(4-chlorophenyl)sulfonyl-3-(3-nitrobenzoyl)imidazol-2-one
CID 8593868
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one (CID 8594079) is 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one is Cc1ccc(S(=O)(=O)n2ccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one?
The InChIKey is FYRFKHOEPBYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-13-5-7-16(8-6-13)26(24,25)19-10-9-18(17(19)21)12-14-3-2-4-15(11-14)20(22)23/h2-11H,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one?
1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one has a molecular weight of 373.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one is sourced from PubChem (CID 8594079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).