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

C26H29ClN2O4S3 — CID 3552584

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29ClN2O4S3/c1-3-33-25-10-5-4-9-24(25)29(36(31,32)23-13-11-22(34-2)12-14-23)18-26(30)28-15-16-35-19-20-7-6-8-21(27)17-20/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyZKBLSPQUPMNYMP-UHFFFAOYSA-N
MW565.18 g/mol
LogP5.71
Rot. Bonds13

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

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 3552584) has the molecular formula C26H29ClN2O4S3 and a molecular weight of 565.18 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID3552584
Molecular FormulaC26H29ClN2O4S3
Molecular Weight565.18 g/mol
Exact Mass564.10
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29ClN2O4S3/c1-3-33-25-10-5-4-9-24(25)29(36(31,32)23-13-11-22(34-2)12-14-23)18-26(30)28-15-16-35-19-20-7-6-8-21(27)17-20/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyZKBLSPQUPMNYMP-UHFFFAOYSA-N
XLogP5.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.18
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898922
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898903
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126175196
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033804
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343695
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51343405
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100555177
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280258
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30250186

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 3552584) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is ZKBLSPQUPMNYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S3/c1-3-33-25-10-5-4-9-24(25)29(36(31,32)23-13-11-22(34-2)12-14-23)18-26(30)28-15-16-35-19-20-7-6-8-21(27)17-20/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 565.18 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3552584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).