N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C26H29ClN2O4S2 — CID 43898903

IUPACN-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30)
InChIKeyQXADHZOOZIFYLJ-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.40
Rot. Bonds12

About N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43898903) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43898903
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC NameN-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30)
InChIKeyQXADHZOOZIFYLJ-UHFFFAOYSA-N
XLogP5.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30250186
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898922
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3552584
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 126178427
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100637594
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
N-[3-(4-chlorophenyl)propyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30215711
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100695196

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43898903) is N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)NCCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is QXADHZOOZIFYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30).
What are the key properties of N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 533.12 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43898903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).