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

C17H17N3O5S2 — CID 2148840

IUPAC1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-25-15-5-7-16(8-6-15)27(23,24)19-10-9-18-17(19)26-12-13-3-2-4-14(11-13)20(21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyVXHNQJWDHAXABF-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.90
Rot. Bonds6

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

1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (PubChem CID 2148840) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
PubChem CID2148840
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-25-15-5-7-16(8-6-15)27(23,24)19-10-9-18-17(19)26-12-13-3-2-4-14(11-13)20(21)22/h2-8,11H,9-10,12H2,1H3
InChIKeyVXHNQJWDHAXABF-UHFFFAOYSA-N
XLogP2.90
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.90
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'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148836
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
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
CID 3342614
2-[(4-methylphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonyl-4,5-dihydroimidazole
CID 2148732
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (CID 2148840) is 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is COc1ccc(S(=O)(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The InChIKey is VXHNQJWDHAXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-25-15-5-7-16(8-6-15)27(23,24)19-10-9-18-17(19)26-12-13-3-2-4-14(11-13)20(21)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole has a molecular weight of 407.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is sourced from PubChem (CID 2148840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).