amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate

C18H19FN2O3S-2 — CID 59286470

IUPACamino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate
SMILESNC([O-])([O-])c1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O3S/c19-16-7-3-14(4-8-16)11-25-12-17(22)21-10-9-13-1-5-15(6-2-13)18(20,23)24/h1-8H,9-12,20H2,(H,21,22)/q-2
InChIKeyRPLHVWULTGZURT-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.21
Rot. Bonds8

About amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate

amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate (PubChem CID 59286470) has the molecular formula C18H19FN2O3S-2 and a molecular weight of 362.43 g/mol. Its IUPAC name is amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate.

Molecular Properties

Compound Nameamino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate
PubChem CID59286470
Molecular FormulaC18H19FN2O3S-2
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Nameamino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate
SMILESNC([O-])([O-])c1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2O3S/c19-16-7-3-14(4-8-16)11-25-12-17(22)21-10-9-13-1-5-15(6-2-13)18(20,23)24/h1-8H,9-12,20H2,(H,21,22)/q-2
InChIKeyRPLHVWULTGZURT-UHFFFAOYSA-N
XLogP0.21
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-Ethylphenyl)methyl]-3-{[(2-fluorophenyl)methyl]sulfanyl}propanamide
CID 5053725
N-[2-[4-[amino(dihydroxy)methyl]phenyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 59286471
N-[2-[4-(aminomethyl)phenyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 90126064
[[4-(3-Cyclohexylsulfanylpropylcarbamoyl)phenyl]methylamino]-(4-fluorophenyl)methanediolate
CID 157549696
(4-Fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
CID 160663584
N-[(4-Ethylphenyl)methyl]-2-{[(4-fluorophenyl)methyl]sulfanyl}acetamide
CID 5045191
2-(4-fluorophenyl)sulfanyl-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 46424836
N-[(2-fluorophenyl)methyl]-2-(2-hydroxy-2-phenylethyl)sulfanylacetamide
CID 51094410
2-benzylsulfanyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 55775368
N-[(2-fluorophenyl)methyl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94815587
N-[(2-fluorophenyl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94815588
2-(4-fluorophenyl)sulfanyl-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 107232624

Frequently Asked Questions

What is the IUPAC name of amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate?
The IUPAC name of amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate (CID 59286470) is amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate.
What is the SMILES notation for amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate?
The canonical SMILES for amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate is NC([O-])([O-])c1ccc(CCNC(=O)CSCc2ccc(F)cc2)cc1.
What is the InChIKey of amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate?
The InChIKey is RPLHVWULTGZURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-16-7-3-14(4-8-16)11-25-12-17(22)21-10-9-13-1-5-15(6-2-13)18(20,23)24/h1-8H,9-12,20H2,(H,21,22)/q-2.
What are the key properties of amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate?
amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate has a molecular weight of 362.43 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate is sourced from PubChem (CID 59286470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).