N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide

C17H21NO3S — CID 95368044

IUPACN-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@](C)(O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H21NO3S/c1-13-9-10-16(14(2)11-13)22(20,21)18-12-17(3,19)15-7-5-4-6-8-15/h4-11,18-19H,12H2,1-3H3/t17-/m1/s1
InChIKeyALYABTKSFBOTOF-QGZVFWFLSA-N
MW319.43 g/mol
LogP2.49
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide

N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 95368044) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
PubChem CID95368044
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@](C)(O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H21NO3S/c1-13-9-10-16(14(2)11-13)22(20,21)18-12-17(3,19)15-7-5-4-6-8-15/h4-11,18-19H,12H2,1-3H3/t17-/m1/s1
InChIKeyALYABTKSFBOTOF-QGZVFWFLSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 110291429
3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427434
N-(2-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 65113169
4-fluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781995
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 110291476
N-(2-hydroxy-2-phenylpropyl)-1-(4-methylphenyl)methanesulfonamide
CID 110664052
N-(4-amino-2,2-dimethylbutyl)-2,4-dimethylbenzenesulfonamide
CID 106141546
N-[(2S)-2-hydroxy-2-phenylpropyl]methanesulfonamide
CID 95368033
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 95368051
4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95376544
2,4-dichloro-N-[2-hydroxy-2-(4-phenylphenyl)propyl]-5-methylbenzenesulfonamide
CID 121085769
4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide (CID 95368044) is N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@](C)(O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is ALYABTKSFBOTOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-9-10-16(14(2)11-13)22(20,21)18-12-17(3,19)15-7-5-4-6-8-15/h4-11,18-19H,12H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide?
N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 95368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).