2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride

C26H32ClFN6O6S — CID 69489027

IUPAC2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C=C(F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H31FN6O6S.ClH/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30;/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35);1H/b19-12?,28-16+;
InChIKeyZQKMGGYRAFTZHK-IOANNJGXSA-N
MW611.10 g/mol
LogP2.56
Rot. Bonds11

About 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride

2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride (PubChem CID 69489027) has the molecular formula C26H32ClFN6O6S and a molecular weight of 611.10 g/mol. Its IUPAC name is 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
PubChem CID69489027
Molecular FormulaC26H32ClFN6O6S
Molecular Weight611.10 g/mol
Exact Mass610.18
IUPAC Name2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C=C(F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H31FN6O6S.ClH/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30;/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35);1H/b19-12?,28-16+;
InChIKeyZQKMGGYRAFTZHK-IOANNJGXSA-N
XLogP2.56
TPSA203.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.10
LogP ≤ 52.56
H-Bond Donors ≤ 55
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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Related Compounds

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 73450007
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10145884
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
CID 18542803
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
CID 87928936
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10146184
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 157462923
ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
CID 22181083
2-[[4-(1-butylpiperidin-4-yl)oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetic acid
CID 25179078

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride?
The IUPAC name of 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride (CID 69489027) is 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C=C(F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride?
The InChIKey is ZQKMGGYRAFTZHK-IOANNJGXSA-N. The full InChI is InChI=1S/C26H31FN6O6S.ClH/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30;/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35);1H/b19-12?,28-16+;.
What are the key properties of 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride?
2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride has a molecular weight of 611.10 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride is sourced from PubChem (CID 69489027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).