(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride

C19H26ClNO3S — CID 70469832

IUPAC(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
SMILESC[C@@H](CCc1ccc(S(C)(=O)=O)cc1)NC[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C19H25NO3S.ClH/c1-15(20-14-19(21)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)24(2,22)23;/h3-7,10-13,15,19-21H,8-9,14H2,1-2H3;1H/t15-,19-;/m0./s1
InChIKeyBOSPURJZGKDGMJ-GIDGLZBFSA-N
MW383.94 g/mol
LogP3.16
Rot. Bonds8

About (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride

(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride (PubChem CID 70469832) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
PubChem CID70469832
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC Name(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
SMILESC[C@@H](CCc1ccc(S(C)(=O)=O)cc1)NC[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C19H25NO3S.ClH/c1-15(20-14-19(21)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)24(2,22)23;/h3-7,10-13,15,19-21H,8-9,14H2,1-2H3;1H/t15-,19-;/m0./s1
InChIKeyBOSPURJZGKDGMJ-GIDGLZBFSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
2-(hexan-2-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62200407
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
CID 53350784

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride?
The IUPAC name of (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride (CID 70469832) is (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride.
What is the SMILES notation for (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride?
The canonical SMILES for (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride is C[C@@H](CCc1ccc(S(C)(=O)=O)cc1)NC[C@H](O)c1ccccc1.Cl.
What is the InChIKey of (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride?
The InChIKey is BOSPURJZGKDGMJ-GIDGLZBFSA-N. The full InChI is InChI=1S/C19H25NO3S.ClH/c1-15(20-14-19(21)17-6-4-3-5-7-17)8-9-16-10-12-18(13-11-16)24(2,22)23;/h3-7,10-13,15,19-21H,8-9,14H2,1-2H3;1H/t15-,19-;/m0./s1.
What are the key properties of (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride?
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride has a molecular weight of 383.94 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride is sourced from PubChem (CID 70469832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).