ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate

C28H34N4O5S — CID 15392324

IUPACethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)CCC(=O)OCC)cc2c1
InChIInChI=1S/C28H34N4O5S/c1-2-36-27(33)13-16-38(34,35)32(24-7-9-25(10-8-24)37-26-11-14-31-15-12-26)19-20-3-4-21-5-6-22(28(29)30)18-23(21)17-20/h3-10,17-18,26,31H,2,11-16,19H2,1H3,(H3,29,30)
InChIKeyNDTKAXIETJNWQO-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.54
Rot. Bonds11

About ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate

ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate (PubChem CID 15392324) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
PubChem CID15392324
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Nameethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)CCC(=O)OCC)cc2c1
InChIInChI=1S/C28H34N4O5S/c1-2-36-27(33)13-16-38(34,35)32(24-7-9-25(10-8-24)37-26-11-14-31-15-12-26)19-20-3-4-21-5-6-22(28(29)30)18-23(21)17-20/h3-10,17-18,26,31H,2,11-16,19H2,1H3,(H3,29,30)
InChIKeyNDTKAXIETJNWQO-UHFFFAOYSA-N
XLogP3.54
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.54
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'}

Analyze ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate 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

ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
CID 15392347
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 73450067
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 18542703
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
CID 73450136
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate;dihydrochloride
CID 22181253
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate (CID 15392324) is ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate is [H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)CCC(=O)OCC)cc2c1.
What is the InChIKey of ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate?
The InChIKey is NDTKAXIETJNWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-2-36-27(33)13-16-38(34,35)32(24-7-9-25(10-8-24)37-26-11-14-31-15-12-26)19-20-3-4-21-5-6-22(28(29)30)18-23(21)17-20/h3-10,17-18,26,31H,2,11-16,19H2,1H3,(H3,29,30).
What are the key properties of ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate?
ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate has a molecular weight of 538.67 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 15392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).