N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

C27H31ClN2O6S2 — CID 126031798

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H31ClN2O6S2/c1-4-36-22-11-9-21(10-12-22)30(38(32,33)23-13-14-25(34-2)26(17-23)35-3)18-27(31)29-15-16-37-19-20-7-5-6-8-24(20)28/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyODCUSAXIRQYBGU-UHFFFAOYSA-N
MW579.14 g/mol
LogP5.00
Rot. Bonds14

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 126031798) has the molecular formula C27H31ClN2O6S2 and a molecular weight of 579.14 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
PubChem CID126031798
Molecular FormulaC27H31ClN2O6S2
Molecular Weight579.14 g/mol
Exact Mass578.13
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H31ClN2O6S2/c1-4-36-22-11-9-21(10-12-22)30(38(32,33)23-13-14-25(34-2)26(17-23)35-3)18-27(31)29-15-16-37-19-20-7-5-6-8-24(20)28/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyODCUSAXIRQYBGU-UHFFFAOYSA-N
XLogP5.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898277
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126030474
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897442
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 1076312
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 126031798) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The InChIKey is ODCUSAXIRQYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O6S2/c1-4-36-22-11-9-21(10-12-22)30(38(32,33)23-13-14-25(34-2)26(17-23)35-3)18-27(31)29-15-16-37-19-20-7-5-6-8-24(20)28/h5-14,17H,4,15-16,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 579.14 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 126031798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).