N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide

C11H12ClN3O3S — CID 79373206

IUPACN-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C11H12ClN3O3S/c1-2-15-6-11(13-7-15)19(17,18)14-8-3-4-10(16)9(12)5-8/h3-7,14,16H,2H2,1H3
InChIKeyZJBYVMVIVDZWPH-UHFFFAOYSA-N
MW301.76 g/mol
LogP2.06
Rot. Bonds4

About N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide

N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide (PubChem CID 79373206) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide
PubChem CID79373206
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C11H12ClN3O3S/c1-2-15-6-11(13-7-15)19(17,18)14-8-3-4-10(16)9(12)5-8/h3-7,14,16H,2H2,1H3
InChIKeyZJBYVMVIVDZWPH-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide (CID 79373206) is N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide?
The InChIKey is ZJBYVMVIVDZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-2-15-6-11(13-7-15)19(17,18)14-8-3-4-10(16)9(12)5-8/h3-7,14,16H,2H2,1H3.
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide?
N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide has a molecular weight of 301.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79373206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).