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

C24H25Cl4NO2S — CID 11649482

IUPAC2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCCc1ccc(Sc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H24Cl3NO2S.ClH/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;1H
InChIKeyXOABBEKQZXOZDC-UHFFFAOYSA-N
MW533.35 g/mol
LogP6.89
Rot. Bonds9

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

2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride (PubChem CID 11649482) has the molecular formula C24H25Cl4NO2S and a molecular weight of 533.35 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride
PubChem CID11649482
Molecular FormulaC24H25Cl4NO2S
Molecular Weight533.35 g/mol
Exact Mass531.04
IUPAC Name2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCCc1ccc(Sc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H24Cl3NO2S.ClH/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;1H
InChIKeyXOABBEKQZXOZDC-UHFFFAOYSA-N
XLogP6.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.35
LogP ≤ 56.89
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;hydrochloride?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride (CID 11649482) is 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XOABBEKQZXOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3NO2S.ClH/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;1H.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride?
2-amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride has a molecular weight of 533.35 g/mol, XLogP of 6.89, 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;hydrochloride is sourced from PubChem (CID 11649482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).