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

C29H36N4O5S — CID 15392347

IUPACethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)C(CC)C(=O)OCC)cc2c1
InChIInChI=1S/C29H36N4O5S/c1-3-27(29(34)37-4-2)39(35,36)33(24-9-11-25(12-10-24)38-26-13-15-32-16-14-26)19-20-5-6-21-7-8-22(28(30)31)18-23(21)17-20/h5-12,17-18,26-27,32H,3-4,13-16,19H2,1-2H3,(H3,30,31)
InChIKeyMSAPTHKMMXXULN-UHFFFAOYSA-N
MW552.70 g/mol
LogP3.93
Rot. Bonds11

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

ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate (PubChem CID 15392347) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
PubChem CID15392347
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Nameethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)C(CC)C(=O)OCC)cc2c1
InChIInChI=1S/C29H36N4O5S/c1-3-27(29(34)37-4-2)39(35,36)33(24-9-11-25(12-10-24)38-26-13-15-32-16-14-26)19-20-5-6-21-7-8-22(28(30)31)18-23(21)17-20/h5-12,17-18,26-27,32H,3-4,13-16,19H2,1-2H3,(H3,30,31)
InChIKeyMSAPTHKMMXXULN-UHFFFAOYSA-N
XLogP3.93
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.93
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 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
CID 15392324
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-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
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
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
CID 57163246
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate?
The IUPAC name of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate (CID 15392347) is ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate.
What is the SMILES notation for ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate?
The canonical SMILES for ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate is [H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCNCC4)cc3)S(=O)(=O)C(CC)C(=O)OCC)cc2c1.
What is the InChIKey of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate?
The InChIKey is MSAPTHKMMXXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-3-27(29(34)37-4-2)39(35,36)33(24-9-11-25(12-10-24)38-26-13-15-32-16-14-26)19-20-5-6-21-7-8-22(28(30)31)18-23(21)17-20/h5-12,17-18,26-27,32H,3-4,13-16,19H2,1-2H3,(H3,30,31).
What are the key properties of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate?
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate has a molecular weight of 552.70 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 15392347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).