2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole

C14H11N3O4S2 — CID 976981

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S2/c1-23(20,21)9-6-7-13(12(8-9)17(18)19)22-14-15-10-4-2-3-5-11(10)16-14/h2-8H,1H3,(H,15,16)
InChIKeySWXNMDSDDMMRFR-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.03
Rot. Bonds4

About 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole

2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole (PubChem CID 976981) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole
PubChem CID976981
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4S2/c1-23(20,21)9-6-7-13(12(8-9)17(18)19)22-14-15-10-4-2-3-5-11(10)16-14/h2-8H,1H3,(H,15,16)
InChIKeySWXNMDSDDMMRFR-UHFFFAOYSA-N
XLogP3.03
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole (CID 976981) is 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole is CS(=O)(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole?
The InChIKey is SWXNMDSDDMMRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-23(20,21)9-6-7-13(12(8-9)17(18)19)22-14-15-10-4-2-3-5-11(10)16-14/h2-8H,1H3,(H,15,16).
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole?
2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole has a molecular weight of 349.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-benzimidazole is sourced from PubChem (CID 976981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).