1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole

C21H17N3O5S2 — CID 3342614

IUPAC1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N3O5S2/c1-29-17-9-11-18(12-10-17)31(27,28)23-20-8-3-2-7-19(20)22-21(23)30-14-15-5-4-6-16(13-15)24(25)26/h2-13H,14H2,1H3
InChIKeyYWIPOMBYJLHFBS-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole

1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole (PubChem CID 3342614) has the molecular formula C21H17N3O5S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
PubChem CID3342614
Molecular FormulaC21H17N3O5S2
Molecular Weight455.52 g/mol
Exact Mass455.06
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc32)cc1
InChIInChI=1S/C21H17N3O5S2/c1-29-17-9-11-18(12-10-17)31(27,28)23-20-8-3-2-7-19(20)22-21(23)30-14-15-5-4-6-16(13-15)24(25)26/h2-13H,14H2,1H3
InChIKeyYWIPOMBYJLHFBS-UHFFFAOYSA-N
XLogP4.48
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
N-[(2-methoxyphenyl)methyl]-2-[1-(3-nitrophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
CID 4118782
N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
CID 46370248
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
CID 4642224
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole (CID 3342614) is 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole is COc1ccc(S(=O)(=O)n2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole?
The InChIKey is YWIPOMBYJLHFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S2/c1-29-17-9-11-18(12-10-17)31(27,28)23-20-8-3-2-7-19(20)22-21(23)30-14-15-5-4-6-16(13-15)24(25)26/h2-13H,14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole?
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole has a molecular weight of 455.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 3342614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).