(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol

C17H19Cl2NO3S — CID 134419986

IUPAC(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
SMILESCNCC(c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H19Cl2NO3S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)24(2,22)23/h3-9,14,17,20-21H,10H2,1-2H3/t14?,17-/m1/s1
InChIKeyAKUSYDITVBVASQ-FBMWCMRBSA-N
MW388.32 g/mol
LogP3.43
Rot. Bonds6

About (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol

(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol (PubChem CID 134419986) has the molecular formula C17H19Cl2NO3S and a molecular weight of 388.32 g/mol. Its IUPAC name is (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
PubChem CID134419986
Molecular FormulaC17H19Cl2NO3S
Molecular Weight388.32 g/mol
Exact Mass387.05
IUPAC Name(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
SMILESCNCC(c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H19Cl2NO3S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)24(2,22)23/h3-9,14,17,20-21H,10H2,1-2H3/t14?,17-/m1/s1
InChIKeyAKUSYDITVBVASQ-FBMWCMRBSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
CID 158181302
1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675472
(1R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-thiophen-3-ylpropan-1-ol
CID 134419988
(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 118675659
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61082000
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
(1S,2S)-2-(3,4-dichlorophenyl)-1-(5-methoxy-3-pyridinyl)-3-(methylamino)propan-1-ol;hydrochloride
CID 118675442
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
2-methyl-3-(methylamino)-N-[(3-methylsulfonylphenyl)-phenylmethyl]propanamide;hydrochloride
CID 119796978
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]-2-(methylamino)acetamide
CID 119797041
(1R,2S)-3-(methylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 20631903

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol (CID 134419986) is (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol is CNCC(c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol?
The InChIKey is AKUSYDITVBVASQ-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H19Cl2NO3S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)24(2,22)23/h3-9,14,17,20-21H,10H2,1-2H3/t14?,17-/m1/s1.
What are the key properties of (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol?
(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol has a molecular weight of 388.32 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 134419986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).