N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide

C13H21NO3S — CID 10683545

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCN([C@H](CO)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H21NO3S/c1-13(2,3)12(10-15)14(4)18(16,17)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-/m1/s1
InChIKeyDUEKAUFKTGXBRG-GFCCVEGCSA-N
MW271.38 g/mol
LogP1.71
Rot. Bonds4

About N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 10683545) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide
PubChem CID10683545
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide
SMILESCN([C@H](CO)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H21NO3S/c1-13(2,3)12(10-15)14(4)18(16,17)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-/m1/s1
InChIKeyDUEKAUFKTGXBRG-GFCCVEGCSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide (CID 10683545) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide is CN([C@H](CO)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is DUEKAUFKTGXBRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,3)12(10-15)14(4)18(16,17)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10683545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).