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

C27H31ClN2O4S3 — CID 43896767

IUPACN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S3/c1-3-34-23-11-9-22(10-12-23)30(37(32,33)25-15-13-24(35-2)14-16-25)19-27(31)29-17-6-18-36-20-21-7-4-5-8-26(21)28/h4-5,7-16H,3,6,17-20H2,1-2H3,(H,29,31)
InChIKeyUEDCUMYDIBGWBP-UHFFFAOYSA-N
MW579.21 g/mol
LogP6.10
Rot. Bonds14

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

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43896767) has the molecular formula C27H31ClN2O4S3 and a molecular weight of 579.21 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43896767
Molecular FormulaC27H31ClN2O4S3
Molecular Weight579.21 g/mol
Exact Mass578.11
IUPAC NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H31ClN2O4S3/c1-3-34-23-11-9-22(10-12-23)30(37(32,33)25-15-13-24(35-2)14-16-25)19-27(31)29-17-6-18-36-20-21-7-4-5-8-26(21)28/h4-5,7-16H,3,6,17-20H2,1-2H3,(H,29,31)
InChIKeyUEDCUMYDIBGWBP-UHFFFAOYSA-N
XLogP6.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.21
LogP ≤ 56.10
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

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 43896762
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126031798
N-[3-(2-chlorophenyl)propyl]-2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 30228380
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43896767) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is UEDCUMYDIBGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S3/c1-3-34-23-11-9-22(10-12-23)30(37(32,33)25-15-13-24(35-2)14-16-25)19-27(31)29-17-6-18-36-20-21-7-4-5-8-26(21)28/h4-5,7-16H,3,6,17-20H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 579.21 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43896767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).