1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole

C17H17N3O4S2 — CID 2148836

IUPAC1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-13-5-7-16(8-6-13)26(23,24)19-10-9-18-17(19)25-12-14-3-2-4-15(11-14)20(21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyUBENHOFELAKMQW-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.20
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole

1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (PubChem CID 2148836) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
PubChem CID2148836
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-13-5-7-16(8-6-13)26(23,24)19-10-9-18-17(19)25-12-14-3-2-4-15(11-14)20(21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyUBENHOFELAKMQW-UHFFFAOYSA-N
XLogP3.20
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148840
1-(4-fluorophenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148839
2-[(3-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole
CID 2148578
2-[(4-methylphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonyl-4,5-dihydroimidazole
CID 2148732
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
1-ethylsulfonyl-2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148722
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160483
1-(4-methylphenyl)sulfonyl-2-[(1S)-1-phenylethyl]sulfanyl-4,5-dihydroimidazole
CID 2148605
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (CID 2148836) is 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The InChIKey is UBENHOFELAKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-13-5-7-16(8-6-13)26(23,24)19-10-9-18-17(19)25-12-14-3-2-4-15(11-14)20(21)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole has a molecular weight of 391.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is sourced from PubChem (CID 2148836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).