ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate

C25H31BrN4O5S — CID 73450067

IUPACethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCNCC3)c(Br)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C25H31BrN4O5S/c1-2-34-24(31)17-36(32,33)30(14-4-6-18-5-3-7-19(15-18)25(27)28)20-8-9-23(22(26)16-20)35-21-10-12-29-13-11-21/h3-9,15-16,21,29H,2,10-14,17H2,1H3,(H3,27,28)
InChIKeyZZNBGQMIAJFNNJ-UHFFFAOYSA-N
MW579.52 g/mol
LogP3.28
Rot. Bonds11

About ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate

ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate (PubChem CID 73450067) has the molecular formula C25H31BrN4O5S and a molecular weight of 579.52 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
PubChem CID73450067
Molecular FormulaC25H31BrN4O5S
Molecular Weight579.52 g/mol
Exact Mass578.12
IUPAC Nameethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCNCC3)c(Br)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C25H31BrN4O5S/c1-2-34-24(31)17-36(32,33)30(14-4-6-18-5-3-7-19(15-18)25(27)28)20-8-9-23(22(26)16-20)35-21-10-12-29-13-11-21/h3-9,15-16,21,29H,2,10-14,17H2,1H3,(H3,27,28)
InChIKeyZZNBGQMIAJFNNJ-UHFFFAOYSA-N
XLogP3.28
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 53.28
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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Related Compounds

ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 18542703
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
CID 73450136
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
ethyl 2-[[4-[1-(benzenecarboximidoyl)piperidin-4-yl]oxy-3-chlorophenyl]-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate;dihydrochloride
CID 22181083
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1,2-dimethylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate;dihydrochloride
CID 22181142
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate
CID 22181164
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 22181224
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 22181111
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 22181181
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxy-5-methylphenyl]sulfamoyl]acetate;dihydrochloride
CID 18542803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate (CID 73450067) is ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCNCC3)c(Br)c2)S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate?
The InChIKey is ZZNBGQMIAJFNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O5S/c1-2-34-24(31)17-36(32,33)30(14-4-6-18-5-3-7-19(15-18)25(27)28)20-8-9-23(22(26)16-20)35-21-10-12-29-13-11-21/h3-9,15-16,21,29H,2,10-14,17H2,1H3,(H3,27,28).
What are the key properties of ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate?
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate has a molecular weight of 579.52 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate is sourced from PubChem (CID 73450067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).