N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide

C17H21NO5S2 — CID 96542928

IUPACN-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NC[C@H](CCO)c2ccccc2)c1
InChIInChI=1S/C17H21NO5S2/c1-24(20,21)16-8-5-9-17(12-16)25(22,23)18-13-15(10-11-19)14-6-3-2-4-7-14/h2-9,12,15,18-19H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyJFFVSHRYCUGBEH-HNNXBMFYSA-N
MW383.49 g/mol
LogP1.53
Rot. Bonds8

About N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide

N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 96542928) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID96542928
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC NameN-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NC[C@H](CCO)c2ccccc2)c1
InChIInChI=1S/C17H21NO5S2/c1-24(20,21)16-8-5-9-17(12-16)25(22,23)18-13-15(10-11-19)14-6-3-2-4-7-14/h2-9,12,15,18-19H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyJFFVSHRYCUGBEH-HNNXBMFYSA-N
XLogP1.53
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
N-(2-ethylhexyl)-3-methylsulfonylbenzenesulfonamide
CID 42955218
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
3-(benzenesulfonyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 11978755
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N-[(2S)-2-(4-fluorophenyl)-4-hydroxybutyl]methanesulfonamide
CID 69436440
N-(5-hydroxy-3-phenylpentyl)ethanesulfonamide
CID 121112259
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
(3S)-3-phenyl-4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 7044554
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
ethane;N-hydroxy-3-methylsulfonylbenzenesulfonamide
CID 144672810

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide (CID 96542928) is N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NC[C@H](CCO)c2ccccc2)c1.
What is the InChIKey of N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is JFFVSHRYCUGBEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c1-24(20,21)16-8-5-9-17(12-16)25(22,23)18-13-15(10-11-19)14-6-3-2-4-7-14/h2-9,12,15,18-19H,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide?
N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 383.49 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 96542928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).