2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol

C24H26ClNO2S — CID 46202230

IUPAC2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C24H26ClNO2S/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-28)19-8-10-22(11-9-19)29-15-18-4-2-1-3-5-18/h1-11,14,27-28H,12-13,15-17,26H2
InChIKeyHQYWMCXDWDVPEV-UHFFFAOYSA-N
MW428.00 g/mol
LogP4.91
Rot. Bonds9

About 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol (PubChem CID 46202230) has the molecular formula C24H26ClNO2S and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
PubChem CID46202230
Molecular FormulaC24H26ClNO2S
Molecular Weight428.00 g/mol
Exact Mass427.14
IUPAC Name2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C24H26ClNO2S/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-28)19-8-10-22(11-9-19)29-15-18-4-2-1-3-5-18/h1-11,14,27-28H,12-13,15-17,26H2
InChIKeyHQYWMCXDWDVPEV-UHFFFAOYSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-lambda5-phosphanyl]oxymethyl]butan-1-ol
CID 46886020
2-Amino-2-{2-[4'-(4-chlorophenylthio)-2'-fluorobiphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852275
2-Amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46202232
2-Amino-2-{2-[3-chloro-2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 46202559
2-Amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 46202231
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66735917
2-Amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol
CID 71141690
[2-(Acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate
CID 143570744
[2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173013269
(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
CID 24890497

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol (CID 46202230) is 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl.
What is the InChIKey of 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol?
The InChIKey is HQYWMCXDWDVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2S/c25-23-14-21(7-6-20(23)12-13-24(26,16-27)17-28)19-8-10-22(11-9-19)29-15-18-4-2-1-3-5-18/h1-11,14,27-28H,12-13,15-17,26H2.
What are the key properties of 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol has a molecular weight of 428.00 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46202230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).