N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide

C14H23NO3S2 — CID 71787339

IUPACN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide
SMILESCSCCC(C)(O)CNS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NO3S2/c1-12-5-4-6-13(9-12)10-20(17,18)15-11-14(2,16)7-8-19-3/h4-6,9,15-16H,7-8,10-11H2,1-3H3
InChIKeyKWYSDMFMFGFNPP-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.92
Rot. Bonds8

About N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide (PubChem CID 71787339) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide
PubChem CID71787339
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide
SMILESCSCCC(C)(O)CNS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NO3S2/c1-12-5-4-6-13(9-12)10-20(17,18)15-11-14(2,16)7-8-19-3/h4-6,9,15-16H,7-8,10-11H2,1-3H3
InChIKeyKWYSDMFMFGFNPP-UHFFFAOYSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide (CID 71787339) is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide is CSCCC(C)(O)CNS(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is KWYSDMFMFGFNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-12-5-4-6-13(9-12)10-20(17,18)15-11-14(2,16)7-8-19-3/h4-6,9,15-16H,7-8,10-11H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide?
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 317.48 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 71787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).