4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

C24H31N2O6PS — CID 142185869

IUPAC4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCOc1ccc(CC(=O)NCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc1
InChIInChI=1S/C24H31N2O6PS/c1-30-19-5-3-18(4-6-19)17-22(27)26-13-16-32-20-7-9-21(10-8-20)34-33(2,29)24(23(25)28)11-14-31-15-12-24/h3-10H,11-17H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyJBPMSRJMNCNDMX-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.47
Rot. Bonds11

About 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (PubChem CID 142185869) has the molecular formula C24H31N2O6PS and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
PubChem CID142185869
Molecular FormulaC24H31N2O6PS
Molecular Weight506.56 g/mol
Exact Mass506.16
IUPAC Name4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCOc1ccc(CC(=O)NCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc1
InChIInChI=1S/C24H31N2O6PS/c1-30-19-5-3-18(4-6-19)17-22(27)26-13-16-32-20-7-9-21(10-8-20)34-33(2,29)24(23(25)28)11-14-31-15-12-24/h3-10H,11-17H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyJBPMSRJMNCNDMX-UHFFFAOYSA-N
XLogP3.47
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895658
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-pyrrol-1-yloxan-4-yl)acetamide
CID 121240260
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methoxyphenyl)acetamide
CID 46399940
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 119694181
N-[2-(4-methoxyphenoxy)ethyl]-3-morpholin-4-ylsulfonylpropanamide
CID 110296118
3-(4-fluorophenyl)sulfanyl-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935418
methyl 3-[2-(4-methoxyphenoxy)ethylamino]-3-oxopropanoate
CID 84578757
1-amino-N-[3-(4-methoxyphenoxy)propyl]cyclopentane-1-carboxamide
CID 119302828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (CID 142185869) is 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is COc1ccc(CC(=O)NCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The InChIKey is JBPMSRJMNCNDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O6PS/c1-30-19-5-3-18(4-6-19)17-22(27)26-13-16-32-20-7-9-21(10-8-20)34-33(2,29)24(23(25)28)11-14-31-15-12-24/h3-10H,11-17H2,1-2H3,(H2,25,28)(H,26,27).
What are the key properties of 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142185869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).