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]acetic acid;dihydrochloride

C28H34Cl2F3N5O5S — CID 10233588

IUPAC2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C28H32F3N5O5S.2ClH/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33;;/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38);2*1H/b5-3+;;
InChIKeyJLQNINGATMOCMB-RQCPZROWSA-N
MW680.58 g/mol
LogP4.80
Rot. Bonds10

About 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]acetic acid;dihydrochloride

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]acetic acid;dihydrochloride (PubChem CID 10233588) has the molecular formula C28H34Cl2F3N5O5S and a molecular weight of 680.58 g/mol. Its IUPAC name is 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]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
PubChem CID10233588
Molecular FormulaC28H34Cl2F3N5O5S
Molecular Weight680.58 g/mol
Exact Mass679.16
IUPAC Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C28H32F3N5O5S.2ClH/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33;;/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38);2*1H/b5-3+;;
InChIKeyJLQNINGATMOCMB-RQCPZROWSA-N
XLogP4.80
TPSA149.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
The IUPAC name of 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]acetic acid;dihydrochloride (CID 10233588) is 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]acetic acid;dihydrochloride.
What is the SMILES notation for 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]acetic acid;dihydrochloride?
The canonical SMILES for 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]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)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-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
The InChIKey is JLQNINGATMOCMB-RQCPZROWSA-N. The full InChI is InChI=1S/C28H32F3N5O5S.2ClH/c29-28(30,31)23-17-21(8-9-24(23)41-22-10-14-35(15-11-22)25-7-2-12-34-25)36(42(39,40)18-26(37)38)13-3-5-19-4-1-6-20(16-19)27(32)33;;/h1,3-6,8-9,16-17,22H,2,7,10-15,18H2,(H3,32,33)(H,37,38);2*1H/b5-3+;;.
What are the key properties of 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]acetic acid;dihydrochloride?
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]acetic acid;dihydrochloride has a molecular weight of 680.58 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid;dihydrochloride is sourced from PubChem (CID 10233588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).