1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole

C14H9Cl2N3O4S — CID 121270030

IUPAC1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-8-17-13-11(7-10(15)12(16)14(13)19(20)21)18(8)24(22,23)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyXPLUFMBCUSCBDQ-UHFFFAOYSA-N
MW386.22 g/mol
LogP3.80
Rot. Bonds3

About 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole

1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole (PubChem CID 121270030) has the molecular formula C14H9Cl2N3O4S and a molecular weight of 386.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole
PubChem CID121270030
Molecular FormulaC14H9Cl2N3O4S
Molecular Weight386.22 g/mol
Exact Mass384.97
IUPAC Name1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-8-17-13-11(7-10(15)12(16)14(13)19(20)21)18(8)24(22,23)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyXPLUFMBCUSCBDQ-UHFFFAOYSA-N
XLogP3.80
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole (CID 121270030) is 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole is Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole?
The InChIKey is XPLUFMBCUSCBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4S/c1-8-17-13-11(7-10(15)12(16)14(13)19(20)21)18(8)24(22,23)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole?
1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole has a molecular weight of 386.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5,6-dichloro-2-methyl-4-nitrobenzimidazole is sourced from PubChem (CID 121270030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).