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

C25H30FN5O5S — CID 10143234

IUPAC2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C(\F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C25H30FN5O5S/c1-17(27)30-11-9-23(10-12-30)36-22-7-5-21(6-8-22)31(37(34,35)16-24(32)33)15-20(26)14-18-3-2-4-19(13-18)25(28)29/h2-8,13-14,23,27H,9-12,15-16H2,1H3,(H3,28,29)(H,32,33)/b20-14-,27-17+
InChIKeySNNCHCQJSGQGEO-UYAMQOPNSA-N
MW531.61 g/mol
LogP3.04
Rot. Bonds10

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

2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 10143234) has the molecular formula C25H30FN5O5S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
PubChem CID10143234
Molecular FormulaC25H30FN5O5S
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(/C=C(\F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C25H30FN5O5S/c1-17(27)30-11-9-23(10-12-30)36-22-7-5-21(6-8-22)31(37(34,35)16-24(32)33)15-20(26)14-18-3-2-4-19(13-18)25(28)29/h2-8,13-14,23,27H,9-12,15-16H2,1H3,(H3,28,29)(H,32,33)/b20-14-,27-17+
InChIKeySNNCHCQJSGQGEO-UYAMQOPNSA-N
XLogP3.04
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.04
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-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 10143234) is 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C(\F)CN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The InChIKey is SNNCHCQJSGQGEO-UYAMQOPNSA-N. The full InChI is InChI=1S/C25H30FN5O5S/c1-17(27)30-11-9-23(10-12-30)36-22-7-5-21(6-8-22)31(37(34,35)16-24(32)33)15-20(26)14-18-3-2-4-19(13-18)25(28)29/h2-8,13-14,23,27H,9-12,15-16H2,1H3,(H3,28,29)(H,32,33)/b20-14-,27-17+.
What are the key properties of 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 531.61 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 10143234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).