2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid

C26H30F3N5O5S — CID 10167131

IUPAC2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H30F3N5O5S/c1-17(30)33-12-9-21(10-13-33)39-23-8-7-20(15-22(23)26(27,28)29)34(40(37,38)16-24(35)36)11-3-5-18-4-2-6-19(14-18)25(31)32/h2-8,14-15,21,30H,9-13,16H2,1H3,(H3,31,32)(H,35,36)/b5-3+,30-17+
InChIKeyWOIDCVUPMQRVHJ-GYYNYGNUSA-N
MW581.62 g/mol
LogP3.76
Rot. Bonds10

About 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid (PubChem CID 10167131) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
PubChem CID10167131
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H30F3N5O5S/c1-17(30)33-12-9-21(10-13-33)39-23-8-7-20(15-22(23)26(27,28)29)34(40(37,38)16-24(35)36)11-3-5-18-4-2-6-19(14-18)25(31)32/h2-8,14-15,21,30H,9-13,16H2,1H3,(H3,31,32)(H,35,36)/b5-3+,30-17+
InChIKeyWOIDCVUPMQRVHJ-GYYNYGNUSA-N
XLogP3.76
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid (CID 10167131) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
The InChIKey is WOIDCVUPMQRVHJ-GYYNYGNUSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-17(30)33-12-9-21(10-13-33)39-23-8-7-20(15-22(23)26(27,28)29)34(40(37,38)16-24(35)36)11-3-5-18-4-2-6-19(14-18)25(31)32/h2-8,14-15,21,30H,9-13,16H2,1H3,(H3,31,32)(H,35,36)/b5-3+,30-17+.
What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid?
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid has a molecular weight of 581.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 10167131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).