6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine

C18H13ClN4O4S — CID 25023758

IUPAC6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1
InChIInChI=1S/C18H13ClN4O4S/c1-12-2-4-15(23(24)25)8-17(12)28(26,27)21-7-6-13(10-21)16-9-20-18-5-3-14(19)11-22(16)18/h2-11H,1H3
InChIKeyLKHIWJRTPXFWMQ-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.91
Rot. Bonds4

About 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine

6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine (PubChem CID 25023758) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine
PubChem CID25023758
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1
InChIInChI=1S/C18H13ClN4O4S/c1-12-2-4-15(23(24)25)8-17(12)28(26,27)21-7-6-13(10-21)16-9-20-18-5-3-14(19)11-22(16)18/h2-11H,1H3
InChIKeyLKHIWJRTPXFWMQ-UHFFFAOYSA-N
XLogP3.91
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine (CID 25023758) is 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1.
What is the InChIKey of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine?
The InChIKey is LKHIWJRTPXFWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-12-2-4-15(23(24)25)8-17(12)28(26,27)21-7-6-13(10-21)16-9-20-18-5-3-14(19)11-22(16)18/h2-11H,1H3.
What are the key properties of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine?
6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine has a molecular weight of 416.85 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 25023758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).