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

C24H26ClNO2S — CID 11495632

IUPAC2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C24H26ClNO2S/c25-23-15-22(13-10-20(23)7-4-14-24(26,16-27)17-28)29-21-11-8-19(9-12-21)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,27-28H,4,7,14,16-17,26H2
InChIKeyYCLNWJIBANZAAD-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.16
Rot. Bonds9

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

2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 11495632) has the molecular formula C24H26ClNO2S and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID11495632
Molecular FormulaC24H26ClNO2S
Molecular Weight428.00 g/mol
Exact Mass427.14
IUPAC Name2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2ccc(-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C24H26ClNO2S/c25-23-15-22(13-10-20(23)7-4-14-24(26,16-27)17-28)29-21-11-8-19(9-12-21)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,27-28H,4,7,14,16-17,26H2
InChIKeyYCLNWJIBANZAAD-UHFFFAOYSA-N
XLogP5.16
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.16
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-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol (CID 11495632) is 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Sc2ccc(-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is YCLNWJIBANZAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2S/c25-23-15-22(13-10-20(23)7-4-14-24(26,16-27)17-28)29-21-11-8-19(9-12-21)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,27-28H,4,7,14,16-17,26H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 428.00 g/mol, XLogP of 5.16, 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-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 11495632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).