2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate

C17H25N3O7S — CID 143461911

IUPAC2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)ccc1OCC
InChIInChI=1S/C17H25N3O7S/c1-4-25-16-6-5-14(11-15(16)17(18)19)28(23,24)20(7-9-26-12(2)21)8-10-27-13(3)22/h5-6,11H,4,7-10H2,1-3H3,(H3,18,19)
InChIKeyDXLKHFZWAWMLEB-UHFFFAOYSA-N
MW415.47 g/mol
LogP0.49
Rot. Bonds11

About 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate

2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate (PubChem CID 143461911) has the molecular formula C17H25N3O7S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate
PubChem CID143461911
Molecular FormulaC17H25N3O7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC Name2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)ccc1OCC
InChIInChI=1S/C17H25N3O7S/c1-4-25-16-6-5-14(11-15(16)17(18)19)28(23,24)20(7-9-26-12(2)21)8-10-27-13(3)22/h5-6,11H,4,7-10H2,1-3H3,(H3,18,19)
InChIKeyDXLKHFZWAWMLEB-UHFFFAOYSA-N
XLogP0.49
TPSA149.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride
CID 21420403
5-[(2-amino-2-oxoethyl)-methylsulfamoyl]-2-ethoxybenzoic acid
CID 43374050
ethyl 2-ethoxy-5-[2-methoxyethyl(methyl)sulfamoyl]benzoate
CID 69465529
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
5-chloro-2-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 62492761
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
2-[(4-aminophenyl)sulfonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 123993867
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate (CID 143461911) is 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate is [H]/N=C(\N)c1cc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)ccc1OCC.
What is the InChIKey of 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate?
The InChIKey is DXLKHFZWAWMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O7S/c1-4-25-16-6-5-14(11-15(16)17(18)19)28(23,24)20(7-9-26-12(2)21)8-10-27-13(3)22/h5-6,11H,4,7-10H2,1-3H3,(H3,18,19).
What are the key properties of 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate?
2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate has a molecular weight of 415.47 g/mol, XLogP of 0.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-(3-carbamimidoyl-4-ethoxyphenyl)sulfonylamino]ethyl acetate is sourced from PubChem (CID 143461911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).