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

C25H31Cl2F3N4O5S — CID 10145884

IUPAC2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C25H29F3N4O5S.2ClH/c1-31-12-9-20(10-13-31)37-22-8-7-19(15-21(22)25(26,27)28)32(38(35,36)16-23(33)34)11-3-5-17-4-2-6-18(14-17)24(29)30;;/h2-8,14-15,20H,9-13,16H2,1H3,(H3,29,30)(H,33,34);2*1H/b5-3+;;
InChIKeyYRCIJIBAQJDYHC-RQCPZROWSA-N
MW627.51 g/mol
LogP4.24
Rot. Bonds10

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

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride (PubChem CID 10145884) has the molecular formula C25H31Cl2F3N4O5S and a molecular weight of 627.51 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
PubChem CID10145884
Molecular FormulaC25H31Cl2F3N4O5S
Molecular Weight627.51 g/mol
Exact Mass626.13
IUPAC Name2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C25H29F3N4O5S.2ClH/c1-31-12-9-20(10-13-31)37-22-8-7-19(15-21(22)25(26,27)28)32(38(35,36)16-23(33)34)11-3-5-17-4-2-6-18(14-17)24(29)30;;/h2-8,14-15,20H,9-13,16H2,1H3,(H3,29,30)(H,33,34);2*1H/b5-3+;;
InChIKeyYRCIJIBAQJDYHC-RQCPZROWSA-N
XLogP4.24
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.51
LogP ≤ 54.24
H-Bond Donors ≤ 53
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-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride (CID 10145884) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-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-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C)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-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
The InChIKey is YRCIJIBAQJDYHC-RQCPZROWSA-N. The full InChI is InChI=1S/C25H29F3N4O5S.2ClH/c1-31-12-9-20(10-13-31)37-22-8-7-19(15-21(22)25(26,27)28)32(38(35,36)16-23(33)34)11-3-5-17-4-2-6-18(14-17)24(29)30;;/h2-8,14-15,20H,9-13,16H2,1H3,(H3,29,30)(H,33,34);2*1H/b5-3+;;.
What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride?
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride has a molecular weight of 627.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 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-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride is sourced from PubChem (CID 10145884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).