1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole

C10H8ClN3O4S — CID 686058

IUPAC1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-6-10(14(15)16)13(7)19(17,18)9-4-2-8(11)3-5-9/h2-6H,1H3
InChIKeySYNMVBLZDRPEQR-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 686058) has the molecular formula C10H8ClN3O4S and a molecular weight of 301.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID686058
Molecular FormulaC10H8ClN3O4S
Molecular Weight301.71 g/mol
Exact Mass300.99
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O4S/c1-7-12-6-10(14(15)16)13(7)19(17,18)9-4-2-8(11)3-5-9/h2-6H,1H3
InChIKeySYNMVBLZDRPEQR-UHFFFAOYSA-N
XLogP1.99
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.99
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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Related Compounds

1-[(4-chlorophenyl)sulfonyl]-2,4-dimethyl-1H-imidazole
CID 700899
1-(2,5-Dichlorophenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 775488
2-Methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
CID 15669693
1-(4-Chlorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644676
1-(4-Fluorophenyl)sulfonyl-2-methyl-4-nitroimidazole
CID 42644917
1-(Benzenesulfonyl)-2-methyl-4-nitroimidazole
CID 45273343
1-(2-Chloro-5-nitro-benzenesulfonyl)-2-methyl-1H-imidazole
CID 775762
1-(2,4-Dichlorophenyl)sulfonylimidazole
CID 4914608
N-(4-chlorophenyl)sulfonyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 56670197
1-(4-Chlorophenyl)sulfonyl-2-methylimidazole
CID 402990
1-[2-(4-Chlorophenyl)sulfanylethyl]-2-methyl-5-nitroimidazole
CID 85838762
1-[(4-Fluorophenyl)sulfonyl]-2-methyl-5-nitroimidazole
CID 755286

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 686058) is 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is SYNMVBLZDRPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S/c1-7-12-6-10(14(15)16)13(7)19(17,18)9-4-2-8(11)3-5-9/h2-6H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 301.71 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 686058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).