N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride

C13H18ClN3O3S — CID 88710663

IUPACN-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride
SMILESC[n+]1ccn(CC(O)c2ccccc2NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C13H18N3O3S.ClH/c1-15-7-8-16(10-15)9-13(17)11-5-3-4-6-12(11)14-20(2,18)19;/h3-8,10,13-14,17H,9H2,1-2H3;1H/q+1;/p-1
InChIKeySVDKZLJFFDOCBA-UHFFFAOYSA-M
MW331.83 g/mol
LogP-2.58
Rot. Bonds5

About N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride

N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride (PubChem CID 88710663) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride.

Molecular Properties

Compound NameN-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride
PubChem CID88710663
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC NameN-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride
SMILESC[n+]1ccn(CC(O)c2ccccc2NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C13H18N3O3S.ClH/c1-15-7-8-16(10-15)9-13(17)11-5-3-4-6-12(11)14-20(2,18)19;/h3-8,10,13-14,17H,9H2,1-2H3;1H/q+1;/p-1
InChIKeySVDKZLJFFDOCBA-UHFFFAOYSA-M
XLogP-2.58
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 5-2.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride?
The IUPAC name of N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride (CID 88710663) is N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride.
What is the SMILES notation for N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride?
The canonical SMILES for N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride is C[n+]1ccn(CC(O)c2ccccc2NS(C)(=O)=O)c1.[Cl-].
What is the InChIKey of N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride?
The InChIKey is SVDKZLJFFDOCBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N3O3S.ClH/c1-15-7-8-16(10-15)9-13(17)11-5-3-4-6-12(11)14-20(2,18)19;/h3-8,10,13-14,17H,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride?
N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride has a molecular weight of 331.83 g/mol, XLogP of -2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride is sourced from PubChem (CID 88710663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).