2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol

C24H24Cl3NO2S — CID 11649483

IUPAC2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H24Cl3NO2S/c25-19-10-18(11-20(26)12-19)16-3-6-21(7-4-16)31-22-8-5-17(23(27)13-22)2-1-9-24(28,14-29)15-30/h3-8,10-13,29-30H,1-2,9,14-15,28H2
InChIKeyTULAUBSAGLZUHG-UHFFFAOYSA-N
MW496.89 g/mol
LogP6.47
Rot. Bonds9

About 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol

2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 11649483) has the molecular formula C24H24Cl3NO2S and a molecular weight of 496.89 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID11649483
Molecular FormulaC24H24Cl3NO2S
Molecular Weight496.89 g/mol
Exact Mass495.06
IUPAC Name2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H24Cl3NO2S/c25-19-10-18(11-20(26)12-19)16-3-6-21(7-4-16)31-22-8-5-17(23(27)13-22)2-1-9-24(28,14-29)15-30/h3-8,10-13,29-30H,1-2,9,14-15,28H2
InChIKeyTULAUBSAGLZUHG-UHFFFAOYSA-N
XLogP6.47
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (CID 11649483) is 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Sc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is TULAUBSAGLZUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3NO2S/c25-19-10-18(11-20(26)12-19)16-3-6-21(7-4-16)31-22-8-5-17(23(27)13-22)2-1-9-24(28,14-29)15-30/h3-8,10-13,29-30H,1-2,9,14-15,28H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 496.89 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 11649483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).