N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

C22H26FNO3S — CID 135070158

IUPACN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H](CC(C)C)[C@H](O)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO3S/c1-5-14-24(28(26,27)20-12-6-17(4)7-13-20)21(15-16(2)3)22(25)18-8-10-19(23)11-9-18/h1,6-13,16,21-22,25H,14-15H2,2-4H3/t21-,22+/m0/s1
InChIKeyGVYLMGLSKRNUDC-FCHUYYIVSA-N
MW403.52 g/mol
LogP3.91
Rot. Bonds8

About N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 135070158) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID135070158
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC NameN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H](CC(C)C)[C@H](O)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26FNO3S/c1-5-14-24(28(26,27)20-12-6-17(4)7-13-20)21(15-16(2)3)22(25)18-8-10-19(23)11-9-18/h1,6-13,16,21-22,25H,14-15H2,2-4H3/t21-,22+/m0/s1
InChIKeyGVYLMGLSKRNUDC-FCHUYYIVSA-N
XLogP3.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4875268
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
CID 44522776
2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4216489
1-(4-Fluorophenyl)-4-[2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-ol
CID 10788272
2-Methyl-3-phenyl-1-(p-tolylsulfonyl)azetidin-3-ol
CID 496737
N-Benzyl-N-((1R,2S)-1-hydroxy-1-phenylpropan-2-yl)-2,4,6-trimethylbenzene-1-sulfonamide
CID 11166154
[(2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridin-2-yl]-phenylmethanol
CID 11474202
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 134955317
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135004079
N-[5-(3-fluorophenyl)-4-hydroxypentyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135068629
N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135079644

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 135070158) is N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN([C@@H](CC(C)C)[C@H](O)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is GVYLMGLSKRNUDC-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-5-14-24(28(26,27)20-12-6-17(4)7-13-20)21(15-16(2)3)22(25)18-8-10-19(23)11-9-18/h1,6-13,16,21-22,25H,14-15H2,2-4H3/t21-,22+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 403.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 135070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).