methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate

C24H26N4O5S — CID 11754992

IUPACmethyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
SMILES[H]/N=C(\N)c1cccc(N(CCOc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(=O)OC)c1
InChIInChI=1S/C24H26N4O5S/c1-32-23(29)16-28(19-6-4-5-18(15-19)24(25)26)13-14-33-20-11-9-17(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
InChIKeyINZSBUMWJYKGJR-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.34
Rot. Bonds10

About methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate

methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate (PubChem CID 11754992) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
PubChem CID11754992
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Namemethyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
SMILES[H]/N=C(\N)c1cccc(N(CCOc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(=O)OC)c1
InChIInChI=1S/C24H26N4O5S/c1-32-23(29)16-28(19-6-4-5-18(15-19)24(25)26)13-14-33-20-11-9-17(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
InChIKeyINZSBUMWJYKGJR-UHFFFAOYSA-N
XLogP2.34
TPSA148.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.34
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 methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate?
The IUPAC name of methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate (CID 11754992) is methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate.
What is the SMILES notation for methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate?
The canonical SMILES for methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate is [H]/N=C(\N)c1cccc(N(CCOc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate?
The InChIKey is INZSBUMWJYKGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-32-23(29)16-28(19-6-4-5-18(15-19)24(25)26)13-14-33-20-11-9-17(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31).
What are the key properties of methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate?
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate has a molecular weight of 482.56 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate is sourced from PubChem (CID 11754992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).