2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H30F2N2O5S — CID 89101405

IUPAC2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC=C(/C=C\C(=C/N)c1cccc(C(C)C)c1)S(=O)(=O)NC1CCCc2c1cc(F)c(F)c2OCC(=O)O
InChIInChI=1S/C27H30F2N2O5S/c1-16(2)18-6-4-7-19(12-18)20(14-30)11-10-17(3)37(34,35)31-24-9-5-8-21-22(24)13-23(28)26(29)27(21)36-15-25(32)33/h4,6-7,10-14,16,24,31H,3,5,8-9,15,30H2,1-2H3,(H,32,33)/b11-10-,20-14+
InChIKeyIMGLRENWWFVGAZ-CJZFDXPBSA-N
MW532.61 g/mol
LogP4.92
Rot. Bonds10

About 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 89101405) has the molecular formula C27H30F2N2O5S and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID89101405
Molecular FormulaC27H30F2N2O5S
Molecular Weight532.61 g/mol
Exact Mass532.18
IUPAC Name2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC=C(/C=C\C(=C/N)c1cccc(C(C)C)c1)S(=O)(=O)NC1CCCc2c1cc(F)c(F)c2OCC(=O)O
InChIInChI=1S/C27H30F2N2O5S/c1-16(2)18-6-4-7-19(12-18)20(14-30)11-10-17(3)37(34,35)31-24-9-5-8-21-22(24)13-23(28)26(29)27(21)36-15-25(32)33/h4,6-7,10-14,16,24,31H,3,5,8-9,15,30H2,1-2H3,(H,32,33)/b11-10-,20-14+
InChIKeyIMGLRENWWFVGAZ-CJZFDXPBSA-N
XLogP4.92
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 89101405) is 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C=C(/C=C\C(=C/N)c1cccc(C(C)C)c1)S(=O)(=O)NC1CCCc2c1cc(F)c(F)c2OCC(=O)O.
What is the InChIKey of 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is IMGLRENWWFVGAZ-CJZFDXPBSA-N. The full InChI is InChI=1S/C27H30F2N2O5S/c1-16(2)18-6-4-7-19(12-18)20(14-30)11-10-17(3)37(34,35)31-24-9-5-8-21-22(24)13-23(28)26(29)27(21)36-15-25(32)33/h4,6-7,10-14,16,24,31H,3,5,8-9,15,30H2,1-2H3,(H,32,33)/b11-10-,20-14+.
What are the key properties of 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 532.61 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3Z,5E)-6-amino-5-(3-propan-2-ylphenyl)hexa-1,3,5-trien-2-yl]sulfonylamino]-2,3-difluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 89101405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).