2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol

C27H30ClF2NO2S — CID 71141690

IUPAC2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol
SMILESNC(CO)(CCCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl)C(O)C(F)F
InChIInChI=1S/C27H30ClF2NO2S/c28-24-17-23(14-13-21(24)9-5-15-27(31,18-32)25(33)26(29)30)34-22-10-4-8-20(16-22)12-11-19-6-2-1-3-7-19/h1-4,6-8,10,13-14,16-17,25-26,32-33H,5,9,11-12,15,18,31H2
InChIKeyWMSYFVQVVNBQDK-UHFFFAOYSA-N
MW506.06 g/mol
LogP5.91
Rot. Bonds12

About 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol

2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol (PubChem CID 71141690) has the molecular formula C27H30ClF2NO2S and a molecular weight of 506.06 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol
PubChem CID71141690
Molecular FormulaC27H30ClF2NO2S
Molecular Weight506.06 g/mol
Exact Mass505.17
IUPAC Name2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol
SMILESNC(CO)(CCCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl)C(O)C(F)F
InChIInChI=1S/C27H30ClF2NO2S/c28-24-17-23(14-13-21(24)9-5-15-27(31,18-32)25(33)26(29)30)34-22-10-4-8-20(16-22)12-11-19-6-2-1-3-7-19/h1-4,6-8,10,13-14,16-17,25-26,32-33H,5,9,11-12,15,18,31H2
InChIKeyWMSYFVQVVNBQDK-UHFFFAOYSA-N
XLogP5.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.06
LogP ≤ 55.91
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-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol (CID 71141690) is 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol is NC(CO)(CCCc1ccc(Sc2cccc(CCc3ccccc3)c2)cc1Cl)C(O)C(F)F.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol?
The InChIKey is WMSYFVQVVNBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2NO2S/c28-24-17-23(14-13-21(24)9-5-15-27(31,18-32)25(33)26(29)30)34-22-10-4-8-20(16-22)12-11-19-6-2-1-3-7-19/h1-4,6-8,10,13-14,16-17,25-26,32-33H,5,9,11-12,15,18,31H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol?
2-amino-2-[3-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol has a molecular weight of 506.06 g/mol, XLogP of 5.91, 12 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-[3-(2-phenylethyl)phenyl]sulfanylphenyl]propyl]-4,4-difluorobutane-1,3-diol is sourced from PubChem (CID 71141690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).