2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide

C27H31N3O5S2 — CID 100519780

IUPAC2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31N3O5S2/c1-3-35-26-7-5-4-6-25(26)30(37(32,33)24-14-12-23(36-2)13-15-24)20-27(31)28-21-8-10-22(11-9-21)29-16-18-34-19-17-29/h4-15H,3,16-20H2,1-2H3,(H,28,31)
InChIKeyQBTUEVACQNVXFD-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.48
Rot. Bonds10

About 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 100519780) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID100519780
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31N3O5S2/c1-3-35-26-7-5-4-6-25(26)30(37(32,33)24-14-12-23(36-2)13-15-24)20-27(31)28-21-8-10-22(11-9-21)29-16-18-34-19-17-29/h4-15H,3,16-20H2,1-2H3,(H,28,31)
InChIKeyQBTUEVACQNVXFD-UHFFFAOYSA-N
XLogP4.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100500650
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2968964
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502510
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2974007
N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415213
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126412632
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415342
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-methylphenyl)acetamide
CID 1364387

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide (CID 100519780) is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is QBTUEVACQNVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-3-35-26-7-5-4-6-25(26)30(37(32,33)24-14-12-23(36-2)13-15-24)20-27(31)28-21-8-10-22(11-9-21)29-16-18-34-19-17-29/h4-15H,3,16-20H2,1-2H3,(H,28,31).
What are the key properties of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 541.70 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 100519780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).