amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate

C25H26ClN3O6S — CID 71022576

IUPACamino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C(=O)ON)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C25H26ClN3O6S/c1-17-6-12-21(13-7-17)36(32,33)29(23-5-3-4-22(26)18(23)2)16-24(30)28-14-15-34-20-10-8-19(9-11-20)25(31)35-27/h3-13H,14-16,27H2,1-2H3,(H,28,30)
InChIKeyRFJJHHROFCUENG-UHFFFAOYSA-N
MW532.02 g/mol
LogP3.38
Rot. Bonds10

About amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate

amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate (PubChem CID 71022576) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Nameamino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate
PubChem CID71022576
Molecular FormulaC25H26ClN3O6S
Molecular Weight532.02 g/mol
Exact Mass531.12
IUPAC Nameamino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C(=O)ON)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C25H26ClN3O6S/c1-17-6-12-21(13-7-17)36(32,33)29(23-5-3-4-22(26)18(23)2)16-24(30)28-14-15-34-20-10-8-19(9-11-20)25(31)35-27/h3-13H,14-16,27H2,1-2H3,(H,28,30)
InChIKeyRFJJHHROFCUENG-UHFFFAOYSA-N
XLogP3.38
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30210898
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3764513
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30212134
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30216424
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211535
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylbutyl)acetamide
CID 58009611
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30199719
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211247
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30242800
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112

Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate?
The IUPAC name of amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate (CID 71022576) is amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate.
What is the SMILES notation for amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate?
The canonical SMILES for amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate is Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C(=O)ON)cc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate?
The InChIKey is RFJJHHROFCUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c1-17-6-12-21(13-7-17)36(32,33)29(23-5-3-4-22(26)18(23)2)16-24(30)28-14-15-34-20-10-8-19(9-11-20)25(31)35-27/h3-13H,14-16,27H2,1-2H3,(H,28,30).
What are the key properties of amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate?
amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate has a molecular weight of 532.02 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]ethoxy]benzoate is sourced from PubChem (CID 71022576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).