N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide

C15H22N3O3S+ — CID 88716932

IUPACN-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide
SMILESCC(C)n1cc[n+](CC(O)c2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C15H22N3O3S/c1-12(2)18-9-8-17(11-18)10-15(19)13-6-4-5-7-14(13)16-22(3,20)21/h4-9,11-12,15-16,19H,10H2,1-3H3/q+1
InChIKeyTXNNCHHRWZPKBL-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.46
Rot. Bonds6

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

N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide (PubChem CID 88716932) has the molecular formula C15H22N3O3S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide
PubChem CID88716932
Molecular FormulaC15H22N3O3S+
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC NameN-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide
SMILESCC(C)n1cc[n+](CC(O)c2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C15H22N3O3S/c1-12(2)18-9-8-17(11-18)10-15(19)13-6-4-5-7-14(13)16-22(3,20)21/h4-9,11-12,15-16,19H,10H2,1-3H3/q+1
InChIKeyTXNNCHHRWZPKBL-UHFFFAOYSA-N
XLogP1.46
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.46
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-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide (CID 88716932) is N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide is CC(C)n1cc[n+](CC(O)c2ccccc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide?
The InChIKey is TXNNCHHRWZPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N3O3S/c1-12(2)18-9-8-17(11-18)10-15(19)13-6-4-5-7-14(13)16-22(3,20)21/h4-9,11-12,15-16,19H,10H2,1-3H3/q+1.
What are the key properties of N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide?
N-[2-[1-hydroxy-2-(3-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 1.46, 6 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-propan-2-ylimidazol-1-ium-1-yl)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 88716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).