ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C30H36F3N5O5S — CID 10146786

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C30H36F3N5O5S/c1-2-42-28(39)20-44(40,41)38(15-5-7-21-6-3-8-22(18-21)29(34)35)23-10-11-26(25(19-23)30(31,32)33)43-24-12-16-37(17-13-24)27-9-4-14-36-27/h3,5-8,10-11,18-19,24H,2,4,9,12-17,20H2,1H3,(H3,34,35)/b7-5+
InChIKeyIXIAOVJANRAQRH-FNORWQNLSA-N
MW635.71 g/mol
LogP4.44
Rot. Bonds11

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 10146786) has the molecular formula C30H36F3N5O5S and a molecular weight of 635.71 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID10146786
Molecular FormulaC30H36F3N5O5S
Molecular Weight635.71 g/mol
Exact Mass635.24
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C30H36F3N5O5S/c1-2-42-28(39)20-44(40,41)38(15-5-7-21-6-3-8-22(18-21)29(34)35)23-10-11-26(25(19-23)30(31,32)33)43-24-12-16-37(17-13-24)27-9-4-14-36-27/h3,5-8,10-11,18-19,24H,2,4,9,12-17,20H2,1H3,(H3,34,35)/b7-5+
InChIKeyIXIAOVJANRAQRH-FNORWQNLSA-N
XLogP4.44
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 10146786) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is IXIAOVJANRAQRH-FNORWQNLSA-N. The full InChI is InChI=1S/C30H36F3N5O5S/c1-2-42-28(39)20-44(40,41)38(15-5-7-21-6-3-8-22(18-21)29(34)35)23-10-11-26(25(19-23)30(31,32)33)43-24-12-16-37(17-13-24)27-9-4-14-36-27/h3,5-8,10-11,18-19,24H,2,4,9,12-17,20H2,1H3,(H3,34,35)/b7-5+.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 635.71 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 10146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).