4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

C14H24N2O3S — CID 86794930

IUPAC4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H24N2O3S/c1-11(2)14(10-17)15-9-12-5-7-13(8-6-12)20(18,19)16(3)4/h5-8,11,14-15,17H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyMAFIXHVPRWWWTI-CQSZACIVSA-N
MW300.42 g/mol
LogP1.04
Rot. Bonds7

About 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 86794930) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID86794930
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)[C@@H](CO)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H24N2O3S/c1-11(2)14(10-17)15-9-12-5-7-13(8-6-12)20(18,19)16(3)4/h5-8,11,14-15,17H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyMAFIXHVPRWWWTI-CQSZACIVSA-N
XLogP1.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (CID 86794930) is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is CC(C)[C@@H](CO)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MAFIXHVPRWWWTI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-11(2)14(10-17)15-9-12-5-7-13(8-6-12)20(18,19)16(3)4/h5-8,11,14-15,17H,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 86794930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).