(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol

C22H32N2O4S — CID 7230989

IUPAC(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCOc1ccc(NC[C@@H](O)CSC[C@@H](O)CNc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H32N2O4S/c1-3-27-21-9-5-17(6-10-21)23-13-19(25)15-29-16-20(26)14-24-18-7-11-22(12-8-18)28-4-2/h5-12,19-20,23-26H,3-4,13-16H2,1-2H3/t19-,20+
InChIKeyYSJGWHYUJOCWJK-BGYRXZFFSA-N
MW420.58 g/mol
LogP3.46
Rot. Bonds14

About (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol

(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol (PubChem CID 7230989) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
PubChem CID7230989
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCOc1ccc(NC[C@@H](O)CSC[C@@H](O)CNc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H32N2O4S/c1-3-27-21-9-5-17(6-10-21)23-13-19(25)15-29-16-20(26)14-24-18-7-11-22(12-8-18)28-4-2/h5-12,19-20,23-26H,3-4,13-16H2,1-2H3/t19-,20+
InChIKeyYSJGWHYUJOCWJK-BGYRXZFFSA-N
XLogP3.46
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60898599
1-(4-ethoxyanilino)-3-pyrrolidin-1-ylpropan-2-ol
CID 60896693
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
1-(3,4-difluorophenyl)-2-(4-ethoxyanilino)ethanol
CID 60897262
N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
CID 2377001
(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol (CID 7230989) is (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol is CCOc1ccc(NC[C@@H](O)CSC[C@@H](O)CNc2ccc(OCC)cc2)cc1.
What is the InChIKey of (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol?
The InChIKey is YSJGWHYUJOCWJK-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-3-27-21-9-5-17(6-10-21)23-13-19(25)15-29-16-20(26)14-24-18-7-11-22(12-8-18)28-4-2/h5-12,19-20,23-26H,3-4,13-16H2,1-2H3/t19-,20+.
What are the key properties of (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol?
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol has a molecular weight of 420.58 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol is sourced from PubChem (CID 7230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).