methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate

C25H27N3O5S — CID 54055062

IUPACmethyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(CN(CCc2ccc(OCC(=O)OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S/c1-32-24(29)18-33-22-13-9-19(10-14-22)15-16-28(34(30,31)23-5-3-2-4-6-23)17-20-7-11-21(12-8-20)25(26)27/h2-14H,15-18H2,1H3,(H3,26,27)
InChIKeyLVQSKYRQUZSYBB-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.96
Rot. Bonds11

About methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate

methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate (PubChem CID 54055062) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate
PubChem CID54055062
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(CN(CCc2ccc(OCC(=O)OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S/c1-32-24(29)18-33-22-13-9-19(10-14-22)15-16-28(34(30,31)23-5-3-2-4-6-23)17-20-7-11-21(12-8-20)25(26)27/h2-14H,15-18H2,1H3,(H3,26,27)
InChIKeyLVQSKYRQUZSYBB-UHFFFAOYSA-N
XLogP2.96
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 70047903
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
3-[2-[4-(4-carbamimidoylphenyl)phenoxy]ethyl-methylsulfonylamino]propanoic acid
CID 54220669
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
methyl 2-[4-(dimethylsulfamoyl)phenoxy]acetate
CID 47215115
4-acetyl-N-ethyl-N-[(4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 40750825
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate (CID 54055062) is methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate is [H]/N=C(\N)c1ccc(CN(CCc2ccc(OCC(=O)OC)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate?
The InChIKey is LVQSKYRQUZSYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-32-24(29)18-33-22-13-9-19(10-14-22)15-16-28(34(30,31)23-5-3-2-4-6-23)17-20-7-11-21(12-8-20)25(26)27/h2-14H,15-18H2,1H3,(H3,26,27).
What are the key properties of methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate has a molecular weight of 481.57 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 54055062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).