2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol

C25H29ClNO4PS — CID 46886020

IUPAC2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol
SMILESC=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28-30H,1,13-14,16-18,27H2
InChIKeyWEYWOPITACEWLF-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.12
Rot. Bonds11

About 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol

2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol (PubChem CID 46886020) has the molecular formula C25H29ClNO4PS and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol
PubChem CID46886020
Molecular FormulaC25H29ClNO4PS
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol
SMILESC=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28-30H,1,13-14,16-18,27H2
InChIKeyWEYWOPITACEWLF-UHFFFAOYSA-N
XLogP5.12
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-Amino-4-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46206103
2-Amino-4-[3-chloro-2''-fluoro-4''-(4-methylphenylthio)biphenyl-4-yl]-2-(phosphoryloxymethyl)butanol
CID 46206435
2-Amino-2-{2-[4'-(4-chlorophenylthio)-2'-fluorobiphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852275
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-benzylsulfanylphenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
CID 46202230
2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
CID 66735917
[2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173013269
[2-Amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
CID 24852500
2-Amino-2-[2-[2-chloro-4-[3-(2-phenylethyl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
CID 164160929
2-Amino-2-[3-[2-chloro-4-(4-phenylphenyl)sulfanylphenyl]propyl]propane-1,3-diol
CID 11495632
2-Amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol;hydrochloride
CID 11649482
2-Amino-2-[3-[2-chloro-4-[4-(3,5-dichlorophenyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 11649483

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol?
The IUPAC name of 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol (CID 46886020) is 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol is C=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl.
What is the InChIKey of 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol?
The InChIKey is WEYWOPITACEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClNO4PS/c1-32(29,30)31-18-25(27,17-28)14-13-21-7-8-22(15-24(21)26)20-9-11-23(12-10-20)33-16-19-5-3-2-4-6-19/h2-12,15,28-30H,1,13-14,16-18,27H2.
What are the key properties of 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol?
2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol has a molecular weight of 506.00 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(4-benzylsulfanylphenyl)-2-chlorophenyl]-2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]butan-1-ol is sourced from PubChem (CID 46886020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).