ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

C29H35N5O5S — CID 15392323

IUPACethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CC(=O)OCC)cc2c1
InChIInChI=1S/C29H35N5O5S/c1-3-38-28(35)19-40(36,37)34(18-21-4-5-22-6-7-23(29(31)32)17-24(22)16-21)25-8-10-26(11-9-25)39-27-12-14-33(15-13-27)20(2)30/h4-11,16-17,27,30H,3,12-15,18-19H2,1-2H3,(H3,31,32)/b30-20+
InChIKeyCSHXIHWIECFVRC-TWKHWXDSSA-N
MW565.70 g/mol
LogP3.86
Rot. Bonds10

About ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (PubChem CID 15392323) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
PubChem CID15392323
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Nameethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CC(=O)OCC)cc2c1
InChIInChI=1S/C29H35N5O5S/c1-3-38-28(35)19-40(36,37)34(18-21-4-5-22-6-7-23(29(31)32)17-24(22)16-21)25-8-10-26(11-9-25)39-27-12-14-33(15-13-27)20(2)30/h4-11,16-17,27,30H,3,12-15,18-19H2,1-2H3,(H3,31,32)/b30-20+
InChIKeyCSHXIHWIECFVRC-TWKHWXDSSA-N
XLogP3.86
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (CID 15392323) is ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is [H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CC(=O)OCC)cc2c1.
What is the InChIKey of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The InChIKey is CSHXIHWIECFVRC-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-3-38-28(35)19-40(36,37)34(18-21-4-5-22-6-7-23(29(31)32)17-24(22)16-21)25-8-10-26(11-9-25)39-27-12-14-33(15-13-27)20(2)30/h4-11,16-17,27,30H,3,12-15,18-19H2,1-2H3,(H3,31,32)/b30-20+.
What are the key properties of ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate has a molecular weight of 565.70 g/mol, XLogP of 3.86, 10 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-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 15392323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).