N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide

C20H27NO4S — CID 101417563

IUPACN-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](OCc1ccccc1)[C@H](CCO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-3-20(25-15-17-7-5-4-6-8-17)19(13-14-22)21-26(23,24)18-11-9-16(2)10-12-18/h4-12,19-22H,3,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyRNTSFQNMYKCWBI-VQTJNVASSA-N
MW377.51 g/mol
LogP3.02
Rot. Bonds10

About N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide

N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 101417563) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide
PubChem CID101417563
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](OCc1ccccc1)[C@H](CCO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-3-20(25-15-17-7-5-4-6-8-17)19(13-14-22)21-26(23,24)18-11-9-16(2)10-12-18/h4-12,19-22H,3,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyRNTSFQNMYKCWBI-VQTJNVASSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-P-Tosylglycine benzyl ester
CID 273360
N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
N-cyclohexyl-4-[[(2S,3S)-3-hydroxy-2,6-dimethylheptoxy]methyl]-N-methylbenzenesulfonamide
CID 76328757
N-[2-(benzyloxy)ethyl]benzenesulfonamide
CID 555308
N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide
CID 154719290
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
CID 2877826
[2-[(4-Methylphenyl)sulfonylamino]-1-phenylethyl] acetate
CID 3119015
4-methyl-N-[(2R,3R)-2-methyl-1-phenylmethoxyheptan-3-yl]benzenesulfonamide
CID 11486083
N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide
CID 135050564
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 10902825
N-tosyl-norephedrine
CID 13707286
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 57542209

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide (CID 101417563) is N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide is CC[C@@H](OCc1ccccc1)[C@H](CCO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is RNTSFQNMYKCWBI-VQTJNVASSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-3-20(25-15-17-7-5-4-6-8-17)19(13-14-22)21-26(23,24)18-11-9-16(2)10-12-18/h4-12,19-22H,3,13-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-hydroxy-4-phenylmethoxyhexan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).