1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

C11H10ClN3O5S — CID 686064

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(Cl)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H10ClN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3
InChIKeyMYIYCOHOOHWYGR-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.00
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 686064) has the molecular formula C11H10ClN3O5S and a molecular weight of 331.74 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID686064
Molecular FormulaC11H10ClN3O5S
Molecular Weight331.74 g/mol
Exact Mass331.00
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCOc1ccc(Cl)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H10ClN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3
InChIKeyMYIYCOHOOHWYGR-UHFFFAOYSA-N
XLogP2.00
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.00
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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Related Compounds

1-(2-ethoxy-3,4-dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 25248861
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-(5-ethyl-2-methoxyphenyl)sulfonyl-2-methyl-5-nitropyrrole
CID 166397409
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,5-dihydropyrrole
CID 3291316
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
3-(5-chloro-2-methoxyphenyl)sulfonyl-1,3-oxazolidine
CID 110740103
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133432313
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
5-chloro-N-(5-chloro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 839351
5-chloro-2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3794825

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 686064) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is COc1ccc(Cl)cc1S(=O)(=O)n1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is MYIYCOHOOHWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O5S/c1-7-13-6-11(15(16)17)14(7)21(18,19)10-5-8(12)3-4-9(10)20-2/h3-6H,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 331.74 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 686064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).