2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C22H30N2O4S2 — CID 30301137

IUPAC2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O4S2/c1-4-28-21-8-5-7-20(15-21)24(30(3,26)27)16-22(25)23-13-6-14-29-17-19-11-9-18(2)10-12-19/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,23,25)
InChIKeyXADCOQQIPBXFBP-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.60
Rot. Bonds12

About 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30301137) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30301137
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O4S2/c1-4-28-21-8-5-7-20(15-21)24(30(3,26)27)16-22(25)23-13-6-14-29-17-19-11-9-18(2)10-12-19/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,23,25)
InChIKeyXADCOQQIPBXFBP-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.60
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-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30246847
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30266562
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271635
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30245173
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 51342980

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30301137) is 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is CCOc1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is XADCOQQIPBXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-4-28-21-8-5-7-20(15-21)24(30(3,26)27)16-22(25)23-13-6-14-29-17-19-11-9-18(2)10-12-19/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,23,25).
What are the key properties of 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 450.63 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30301137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).