N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide

C13H17N3O3S2 — CID 97416977

IUPACN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCSc1ccc([C@@H](O)CNS(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-16-8-13(14-9-16)21(18,19)15-7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8-9,12,15,17H,7H2,1-2H3/t12-/m0/s1
InChIKeyWLNOKSSZEKJCPC-LBPRGKRZSA-N
MW327.43 g/mol
LogP1.15
Rot. Bonds6

About N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide

N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 97416977) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID97416977
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCSc1ccc([C@@H](O)CNS(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C13H17N3O3S2/c1-16-8-13(14-9-16)21(18,19)15-7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8-9,12,15,17H,7H2,1-2H3/t12-/m0/s1
InChIKeyWLNOKSSZEKJCPC-LBPRGKRZSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide (CID 97416977) is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide is CSc1ccc([C@@H](O)CNS(=O)(=O)c2cn(C)cn2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WLNOKSSZEKJCPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-16-8-13(14-9-16)21(18,19)15-7-12(17)10-3-5-11(20-2)6-4-10/h3-6,8-9,12,15,17H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide?
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 327.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 97416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).