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

C18H14Cl2N4O4S — CID 45263479

IUPAC6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1.Cl
InChIInChI=1S/C18H13ClN4O4S.ClH/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;1H
InChIKeyIBRCOEMMBPSADB-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.33
Rot. Bonds4

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

6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride (PubChem CID 45263479) has the molecular formula C18H14Cl2N4O4S and a molecular weight of 453.31 g/mol. Its IUPAC name is 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride
PubChem CID45263479
Molecular FormulaC18H14Cl2N4O4S
Molecular Weight453.31 g/mol
Exact Mass452.01
IUPAC Name6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1.Cl
InChIInChI=1S/C18H13ClN4O4S.ClH/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;1H
InChIKeyIBRCOEMMBPSADB-UHFFFAOYSA-N
XLogP4.33
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.33
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;hydrochloride?
The IUPAC name of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride (CID 45263479) is 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride.
What is the SMILES notation for 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride?
The canonical SMILES for 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Cl)cn23)c1.Cl.
What is the InChIKey of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride?
The InChIKey is IBRCOEMMBPSADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S.ClH/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;1H.
What are the key properties of 6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride?
6-chloro-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrol-3-yl]imidazo[1,2-a]pyridine;hydrochloride has a molecular weight of 453.31 g/mol, XLogP of 4.33, 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;hydrochloride is sourced from PubChem (CID 45263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).