(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

C18H21ClFNO3S — CID 141466491

IUPAC(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESC[C@H](c1ccccc1)N(Cl)[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClFNO3S/c1-13(14-6-4-3-5-7-14)21(19)17(12-20)18(22)15-8-10-16(11-9-15)25(2,23)24/h3-11,13,17-18,22H,12H2,1-2H3/t13-,17-,18-/m1/s1
InChIKeyWAUKWWLLSDTSBX-FSPWUOQZSA-N
MW385.89 g/mol
LogP3.68
Rot. Bonds7

About (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 141466491) has the molecular formula C18H21ClFNO3S and a molecular weight of 385.89 g/mol. Its IUPAC name is (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID141466491
Molecular FormulaC18H21ClFNO3S
Molecular Weight385.89 g/mol
Exact Mass385.09
IUPAC Name(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESC[C@H](c1ccccc1)N(Cl)[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H21ClFNO3S/c1-13(14-6-4-3-5-7-14)21(19)17(12-20)18(22)15-8-10-16(11-9-15)25(2,23)24/h3-11,13,17-18,22H,12H2,1-2H3/t13-,17-,18-/m1/s1
InChIKeyWAUKWWLLSDTSBX-FSPWUOQZSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{[4-(Methylthio)benzyl]amino}-1-phenyl-1-propanol hydrochloride
CID 2975063
2-{[4-(Methylthio)benzyl]amino}-1-phenylethanol hydrochloride
CID 2984278
2-Amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol;hydrochloride
CID 19422964
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
N-Benzyl-N-((1R,2S)-1-hydroxy-1-phenylpropan-2-yl)-2,4,6-trimethylbenzene-1-sulfonamide
CID 11166154
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135004079
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135070158
N-(1-hydroxy-1-phenylpropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 3456923
Benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylsulphonyl-
CID 13337386
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 6545162
(4R)-3-benzyl-4-[(S)-hydroxy-(4-methylsulfonylphenyl)methyl]-1,3-oxazolidin-2-one
CID 56594938
(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 102410492

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (CID 141466491) is (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is C[C@H](c1ccccc1)N(Cl)[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is WAUKWWLLSDTSBX-FSPWUOQZSA-N. The full InChI is InChI=1S/C18H21ClFNO3S/c1-13(14-6-4-3-5-7-14)21(19)17(12-20)18(22)15-8-10-16(11-9-15)25(2,23)24/h3-11,13,17-18,22H,12H2,1-2H3/t13-,17-,18-/m1/s1.
What are the key properties of (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 385.89 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 141466491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).