N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide

C15H23NO4S2 — CID 100730535

IUPACN-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
SMILESCSC[C@@H](CCO)NS(=O)(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H23NO4S2/c1-15(2)9-11-5-4-6-13(14(11)20-15)22(18,19)16-12(7-8-17)10-21-3/h4-6,12,16-17H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyXSKZRENENGHVHL-GFCCVEGCSA-N
MW345.49 g/mol
LogP1.79
Rot. Bonds7

About N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide

N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide (PubChem CID 100730535) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
PubChem CID100730535
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC NameN-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
SMILESCSC[C@@H](CCO)NS(=O)(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H23NO4S2/c1-15(2)9-11-5-4-6-13(14(11)20-15)22(18,19)16-12(7-8-17)10-21-3/h4-6,12,16-17H,7-10H2,1-3H3/t12-/m1/s1
InChIKeyXSKZRENENGHVHL-GFCCVEGCSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The IUPAC name of N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide (CID 100730535) is N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide is CSC[C@@H](CCO)NS(=O)(=O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
The InChIKey is XSKZRENENGHVHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-15(2)9-11-5-4-6-13(14(11)20-15)22(18,19)16-12(7-8-17)10-21-3/h4-6,12,16-17H,7-10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide?
N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide has a molecular weight of 345.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 100730535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).