ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate

C23H25N3O6S2 — CID 68807586

IUPACethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate
SMILESCCOC(=O)C(Cc1cccc(NS(=O)(=O)c2cccc(N)c2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O6S2/c1-2-32-23(27)22(26-33(28,29)20-11-4-3-5-12-20)15-17-8-6-10-19(14-17)25-34(30,31)21-13-7-9-18(24)16-21/h3-14,16,22,25-26H,2,15,24H2,1H3
InChIKeyDAOXDJOOYASMRY-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.52
Rot. Bonds10

About ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate

ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate (PubChem CID 68807586) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate
PubChem CID68807586
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Nameethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate
SMILESCCOC(=O)C(Cc1cccc(NS(=O)(=O)c2cccc(N)c2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O6S2/c1-2-32-23(27)22(26-33(28,29)20-11-4-3-5-12-20)15-17-8-6-10-19(14-17)25-34(30,31)21-13-7-9-18(24)16-21/h3-14,16,22,25-26H,2,15,24H2,1H3
InChIKeyDAOXDJOOYASMRY-UHFFFAOYSA-N
XLogP2.52
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate
CID 87829883
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3287288
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate?
The IUPAC name of ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate (CID 68807586) is ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate?
The canonical SMILES for ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate is CCOC(=O)C(Cc1cccc(NS(=O)(=O)c2cccc(N)c2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate?
The InChIKey is DAOXDJOOYASMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-2-32-23(27)22(26-33(28,29)20-11-4-3-5-12-20)15-17-8-6-10-19(14-17)25-34(30,31)21-13-7-9-18(24)16-21/h3-14,16,22,25-26H,2,15,24H2,1H3.
What are the key properties of ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate?
ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate has a molecular weight of 503.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 68807586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).