N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide

C16H26N2O3S — CID 97239368

IUPACN-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide
SMILESC[C@@H](c1ccccc1)[C@H](CO)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H26N2O3S/c1-14(15-9-5-4-6-10-15)16(13-19)17-22(20,21)18-11-7-2-3-8-12-18/h4-6,9-10,14,16-17,19H,2-3,7-8,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyIMHYHHLFQBTPHY-HOCLYGCPSA-N
MW326.46 g/mol
LogP1.86
Rot. Bonds6

About N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide

N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide (PubChem CID 97239368) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide
PubChem CID97239368
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide
SMILESC[C@@H](c1ccccc1)[C@H](CO)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H26N2O3S/c1-14(15-9-5-4-6-10-15)16(13-19)17-22(20,21)18-11-7-2-3-8-12-18/h4-6,9-10,14,16-17,19H,2-3,7-8,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyIMHYHHLFQBTPHY-HOCLYGCPSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-1-phenylethyl)azepane-1-sulfonamide
CID 63183108
N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
CID 114296872
N-(2-amino-1-phenylethyl)pyrrolidine-1-sulfonamide
CID 61124934
N-(1,3-dihydroxypropan-2-yl)piperidine-1-sulfonamide
CID 65314238
N-[(1R)-2-hydroxy-1-phenylethyl]piperazine-1-sulfonamide
CID 107863412
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
CID 97239362
N-[1-(3-aminophenyl)ethyl]piperidine-1-sulfonamide
CID 43297985
2-(cyclopentylamino)-3-phenylbutan-1-ol
CID 61309786
2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
CID 62883151
1-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]piperidine-4-carboxylic acid
CID 79254218
N-[1-(4-aminophenyl)ethyl]piperidine-1-sulfonamide
CID 43297932
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]pyrrolidine-1-sulfonamide
CID 51872327

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide?
The IUPAC name of N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide (CID 97239368) is N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide?
The canonical SMILES for N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide is C[C@@H](c1ccccc1)[C@H](CO)NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide?
The InChIKey is IMHYHHLFQBTPHY-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14(15-9-5-4-6-10-15)16(13-19)17-22(20,21)18-11-7-2-3-8-12-18/h4-6,9-10,14,16-17,19H,2-3,7-8,11-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide?
N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide has a molecular weight of 326.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-hydroxy-3-phenylbutan-2-yl]azepane-1-sulfonamide is sourced from PubChem (CID 97239368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).