2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide

C20H25N3O4S2 — CID 100523212

IUPAC2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCSc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S2/c1-28-19-5-3-4-18(14-19)23(29(2,25)26)15-20(24)21-16-6-8-17(9-7-16)22-10-12-27-13-11-22/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyGEEDAAZOEHRNNK-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.65
Rot. Bonds7

About 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide

2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 100523212) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID100523212
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCSc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S2/c1-28-19-5-3-4-18(14-19)23(29(2,25)26)15-20(24)21-16-6-8-17(9-7-16)22-10-12-27-13-11-22/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyGEEDAAZOEHRNNK-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 50945905
N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30267001
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100521667
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100517491
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519780
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide (CID 100523212) is 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide is CSc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is GEEDAAZOEHRNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-28-19-5-3-4-18(14-19)23(29(2,25)26)15-20(24)21-16-6-8-17(9-7-16)22-10-12-27-13-11-22/h3-9,14H,10-13,15H2,1-2H3,(H,21,24).
What are the key properties of 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide?
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 100523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).