N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide

C11H13N3O5S2 — CID 81422171

IUPACN-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(S(C)(=O)=O)ccc2O)[nH]1
InChIInChI=1S/C11H13N3O5S2/c1-7-12-6-11(13-7)21(18,19)14-9-5-8(20(2,16)17)3-4-10(9)15/h3-6,14-15H,1-2H3,(H,12,13)
InChIKeyQPOJIXXFUXSTMT-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.63
Rot. Bonds4

About N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide

N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide (PubChem CID 81422171) has the molecular formula C11H13N3O5S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide
PubChem CID81422171
Molecular FormulaC11H13N3O5S2
Molecular Weight331.38 g/mol
Exact Mass331.03
IUPAC NameN-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2cc(S(C)(=O)=O)ccc2O)[nH]1
InChIInChI=1S/C11H13N3O5S2/c1-7-12-6-11(13-7)21(18,19)14-9-5-8(20(2,16)17)3-4-10(9)15/h3-6,14-15H,1-2H3,(H,12,13)
InChIKeyQPOJIXXFUXSTMT-UHFFFAOYSA-N
XLogP0.63
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide (CID 81422171) is N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2cc(S(C)(=O)=O)ccc2O)[nH]1.
What is the InChIKey of N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is QPOJIXXFUXSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S2/c1-7-12-6-11(13-7)21(18,19)14-9-5-8(20(2,16)17)3-4-10(9)15/h3-6,14-15H,1-2H3,(H,12,13).
What are the key properties of N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide?
N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 331.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylsulfonylphenyl)-2-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 81422171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).