N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide

C12H19NO3S2 — CID 71787208

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H19NO3S2/c1-10-5-4-6-11(7-10)18(15,16)13-8-12(2,14)9-17-3/h4-7,13-14H,8-9H2,1-3H3
InChIKeyONKQERUHKZJNCN-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.39
Rot. Bonds6

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide (PubChem CID 71787208) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide
PubChem CID71787208
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H19NO3S2/c1-10-5-4-6-11(7-10)18(15,16)13-8-12(2,14)9-17-3/h4-7,13-14H,8-9H2,1-3H3
InChIKeyONKQERUHKZJNCN-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.39
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-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide (CID 71787208) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide?
The InChIKey is ONKQERUHKZJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-10-5-4-6-11(7-10)18(15,16)13-8-12(2,14)9-17-3/h4-7,13-14H,8-9H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.39, 6 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-3-methylsulfanylpropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 71787208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).