1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole

C14H10ClN3O4S — CID 1115774

IUPAC1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole
SMILESCc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl
InChIInChI=1S/C14H10ClN3O4S/c1-9-6-11(3-4-12(9)15)23(21,22)17-8-16-13-7-10(18(19)20)2-5-14(13)17/h2-8H,1H3
InChIKeyRBQNKXIGWOKQSS-UHFFFAOYSA-N
MW351.77 g/mol
LogP3.14
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole

1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole (PubChem CID 1115774) has the molecular formula C14H10ClN3O4S and a molecular weight of 351.77 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole
PubChem CID1115774
Molecular FormulaC14H10ClN3O4S
Molecular Weight351.77 g/mol
Exact Mass351.01
IUPAC Name1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole
SMILESCc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl
InChIInChI=1S/C14H10ClN3O4S/c1-9-6-11(3-4-12(9)15)23(21,22)17-8-16-13-7-10(18(19)20)2-5-14(13)17/h2-8H,1H3
InChIKeyRBQNKXIGWOKQSS-UHFFFAOYSA-N
XLogP3.14
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 53.14
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-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole?
The IUPAC name of 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole (CID 1115774) is 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole is Cc1cc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole?
The InChIKey is RBQNKXIGWOKQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S/c1-9-6-11(3-4-12(9)15)23(21,22)17-8-16-13-7-10(18(19)20)2-5-14(13)17/h2-8H,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole?
1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole has a molecular weight of 351.77 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)sulfonyl-5-nitrobenzimidazole is sourced from PubChem (CID 1115774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).