2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C26H33N5O5S — CID 69491511

IUPAC2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(/N)c1cccc(C=C(C)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H33N5O5S/c1-18(14-20-4-3-5-21(15-20)26(28)29)16-31(37(34,35)17-25(32)33)22-6-8-23(9-7-22)36-24-10-12-30(13-11-24)19(2)27/h3-9,14-15,24,27H,10-13,16-17H2,1-2H3,(H3,28,29)(H,32,33)/b18-14?,27-19+
InChIKeyXJODEKIHDKTKPK-WAOIWAEBSA-N
MW527.65 g/mol
LogP3.14
Rot. Bonds10

About 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 69491511) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
PubChem CID69491511
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(/N)c1cccc(C=C(C)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H33N5O5S/c1-18(14-20-4-3-5-21(15-20)26(28)29)16-31(37(34,35)17-25(32)33)22-6-8-23(9-7-22)36-24-10-12-30(13-11-24)19(2)27/h3-9,14-15,24,27H,10-13,16-17H2,1-2H3,(H3,28,29)(H,32,33)/b18-14?,27-19+
InChIKeyXJODEKIHDKTKPK-WAOIWAEBSA-N
XLogP3.14
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 53.14
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'}

Analyze 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-[1-(2-iminoethyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetic acid
CID 87928936
2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
CID 69489027
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 22181003
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 73450007
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
CID 18542803
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
CID 23659783

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 69491511) is 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(/N)c1cccc(C=C(C)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The InChIKey is XJODEKIHDKTKPK-WAOIWAEBSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-18(14-20-4-3-5-21(15-20)26(28)29)16-31(37(34,35)17-25(32)33)22-6-8-23(9-7-22)36-24-10-12-30(13-11-24)19(2)27/h3-9,14-15,24,27H,10-13,16-17H2,1-2H3,(H3,28,29)(H,32,33)/b18-14?,27-19+.
What are the key properties of 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 527.65 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 69491511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).