(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol

C16H18ClNO3S — CID 100664216

IUPAC(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol
SMILESCCS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClNO3S/c1-2-22(20,21)13-9-7-12(8-10-13)18-11-16(19)14-5-3-4-6-15(14)17/h3-10,16,18-19H,2,11H2,1H3/t16-/m1/s1
InChIKeyYQEPHNHUJDFURK-MRXNPFEDSA-N
MW339.84 g/mol
LogP3.28
Rot. Bonds6

About (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol

(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol (PubChem CID 100664216) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol
PubChem CID100664216
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol
SMILESCCS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H18ClNO3S/c1-2-22(20,21)13-9-7-12(8-10-13)18-11-16(19)14-5-3-4-6-15(14)17/h3-10,16,18-19H,2,11H2,1H3/t16-/m1/s1
InChIKeyYQEPHNHUJDFURK-MRXNPFEDSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-2-(4-methoxyanilino)ethanol
CID 60900920
1-(2-chlorophenyl)-2-(4-methylsulfanylanilino)ethanol
CID 60896350
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
2-(4-ethylsulfonylanilino)-1-thiophen-3-ylethanol
CID 102846389
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
1-(2-chlorophenyl)-2-(2,3-dichloroanilino)ethanol
CID 60900575
1-(2-chlorophenyl)-2-(3-methylpentan-3-ylamino)ethanol
CID 113253717
1-(2-fluorophenyl)-2-[4-(trifluoromethylsulfonyl)anilino]ethanol
CID 56808438
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol?
The IUPAC name of (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol (CID 100664216) is (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol is CCS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol?
The InChIKey is YQEPHNHUJDFURK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-2-22(20,21)13-9-7-12(8-10-13)18-11-16(19)14-5-3-4-6-15(14)17/h3-10,16,18-19H,2,11H2,1H3/t16-/m1/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol?
(1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol has a molecular weight of 339.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-2-(4-ethylsulfonylanilino)ethanol is sourced from PubChem (CID 100664216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).