2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C21H27N3O6S2 — CID 1142790

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27N3O6S2/c1-16-4-7-19(14-17(16)2)24(31(3,26)27)15-21(25)22-18-5-8-20(9-6-18)32(28,29)23-10-12-30-13-11-23/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyHBRQWWGDESNAKH-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.73
Rot. Bonds7

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 1142790) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID1142790
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27N3O6S2/c1-16-4-7-19(14-17(16)2)24(31(3,26)27)15-21(25)22-18-5-8-20(9-6-18)32(28,29)23-10-12-30-13-11-23/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyHBRQWWGDESNAKH-UHFFFAOYSA-N
XLogP1.73
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 1142790) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is HBRQWWGDESNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-16-4-7-19(14-17(16)2)24(31(3,26)27)15-21(25)22-18-5-8-20(9-6-18)32(28,29)23-10-12-30-13-11-23/h4-9,14H,10-13,15H2,1-3H3,(H,22,25).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 481.60 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1142790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).