5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole

C16H13Cl2N3O4S — CID 141108033

IUPAC5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole
SMILESCCCc1nc2cc(Cl)c(Cl)cc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2N3O4S/c1-2-4-16-19-14-8-12(17)13(18)9-15(14)20(16)26(24,25)11-6-3-5-10(7-11)21(22)23/h3,5-9H,2,4H2,1H3
InChIKeyGXSCYWZYVAXJFC-UHFFFAOYSA-N
MW414.27 g/mol
LogP4.44
Rot. Bonds5

About 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole

5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole (PubChem CID 141108033) has the molecular formula C16H13Cl2N3O4S and a molecular weight of 414.27 g/mol. Its IUPAC name is 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole.

Molecular Properties

Compound Name5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole
PubChem CID141108033
Molecular FormulaC16H13Cl2N3O4S
Molecular Weight414.27 g/mol
Exact Mass413.00
IUPAC Name5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole
SMILESCCCc1nc2cc(Cl)c(Cl)cc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2N3O4S/c1-2-4-16-19-14-8-12(17)13(18)9-15(14)20(16)26(24,25)11-6-3-5-10(7-11)21(22)23/h3,5-9H,2,4H2,1H3
InChIKeyGXSCYWZYVAXJFC-UHFFFAOYSA-N
XLogP4.44
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 54.44
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'}

Analyze 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole?
The IUPAC name of 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole (CID 141108033) is 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole.
What is the SMILES notation for 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole?
The canonical SMILES for 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole is CCCc1nc2cc(Cl)c(Cl)cc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole?
The InChIKey is GXSCYWZYVAXJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4S/c1-2-4-16-19-14-8-12(17)13(18)9-15(14)20(16)26(24,25)11-6-3-5-10(7-11)21(22)23/h3,5-9H,2,4H2,1H3.
What are the key properties of 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole?
5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole has a molecular weight of 414.27 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole is sourced from PubChem (CID 141108033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).