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

C19H20FNO3S — CID 135004079

IUPACN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H](C)[C@H](O)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20FNO3S/c1-4-13-21(25(23,24)18-11-5-14(2)6-12-18)15(3)19(22)16-7-9-17(20)10-8-16/h1,5-12,15,19,22H,13H2,2-3H3/t15-,19-/m0/s1
InChIKeyJWUSZVJIMKFEGX-KXBFYZLASA-N
MW361.44 g/mol
LogP2.88
Rot. Bonds6

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

N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 135004079) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID135004079
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC NameN-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN([C@@H](C)[C@H](O)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20FNO3S/c1-4-13-21(25(23,24)18-11-5-14(2)6-12-18)15(3)19(22)16-7-9-17(20)10-8-16/h1,5-12,15,19,22H,13H2,2-3H3/t15-,19-/m0/s1
InChIKeyJWUSZVJIMKFEGX-KXBFYZLASA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.88
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

N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
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
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]benzenesulfonamide
CID 21426686
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
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
N-[5-(3-fluorophenyl)-4-hydroxypentyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135068629

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 135004079) is N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN([C@@H](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-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is JWUSZVJIMKFEGX-KXBFYZLASA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-4-13-21(25(23,24)18-11-5-14(2)6-12-18)15(3)19(22)16-7-9-17(20)10-8-16/h1,5-12,15,19,22H,13H2,2-3H3/t15-,19-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 361.44 g/mol, XLogP of 2.88, 6 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-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 135004079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).