ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate

C21H34FNO5S2 — CID 21401619

IUPACethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(CCCC(O)CSc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H34FNO5S2/c1-3-28-21(25)10-6-4-5-7-15-23(30(2,26)27)16-8-9-19(24)17-29-20-13-11-18(22)12-14-20/h11-14,19,24H,3-10,15-17H2,1-2H3
InChIKeyHIWVTMPBBYBFLZ-UHFFFAOYSA-N
MW463.64 g/mol
LogP3.83
Rot. Bonds16

About ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate

ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate (PubChem CID 21401619) has the molecular formula C21H34FNO5S2 and a molecular weight of 463.64 g/mol. Its IUPAC name is ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
PubChem CID21401619
Molecular FormulaC21H34FNO5S2
Molecular Weight463.64 g/mol
Exact Mass463.19
IUPAC Nameethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(CCCC(O)CSc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C21H34FNO5S2/c1-3-28-21(25)10-6-4-5-7-15-23(30(2,26)27)16-8-9-19(24)17-29-20-13-11-18(22)12-14-20/h11-14,19,24H,3-10,15-17H2,1-2H3
InChIKeyHIWVTMPBBYBFLZ-UHFFFAOYSA-N
XLogP3.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
CID 21401570
ethyl 7-[(3Z)-2-[4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
CID 22970251
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
ethyl 7-[ethyl-(4-fluorobenzoyl)amino]heptanoate
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ethyl 6-[2-ethoxy-1-(4-fluorophenyl)-2-oxoethoxy]hexanoate
CID 151612453
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate
CID 56834434
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
ethyl hexanoate;icosan-9-ol
CID 170307384

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate?
The IUPAC name of ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate (CID 21401619) is ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate?
The canonical SMILES for ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate is CCOC(=O)CCCCCCN(CCCC(O)CSc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate?
The InChIKey is HIWVTMPBBYBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO5S2/c1-3-28-21(25)10-6-4-5-7-15-23(30(2,26)27)16-8-9-19(24)17-29-20-13-11-18(22)12-14-20/h11-14,19,24H,3-10,15-17H2,1-2H3.
What are the key properties of ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate?
ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate has a molecular weight of 463.64 g/mol, XLogP of 3.83, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate is sourced from PubChem (CID 21401619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).