2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C22H29N3O7S2 — CID 1338027

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H29N3O7S2/c1-31-20-12-9-18(15-21(20)32-2)25(33(3,27)28)16-22(26)23-17-7-10-19(11-8-17)34(29,30)24-13-5-4-6-14-24/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,23,26)
InChIKeyFIOGDNIDJZIFEW-UHFFFAOYSA-N
MW511.62 g/mol
LogP2.28
Rot. Bonds9

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 1338027) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID1338027
Molecular FormulaC22H29N3O7S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H29N3O7S2/c1-31-20-12-9-18(15-21(20)32-2)25(33(3,27)28)16-22(26)23-17-7-10-19(11-8-17)34(29,30)24-13-5-4-6-14-24/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,23,26)
InChIKeyFIOGDNIDJZIFEW-UHFFFAOYSA-N
XLogP2.28
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 1338027) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FIOGDNIDJZIFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-31-20-12-9-18(15-21(20)32-2)25(33(3,27)28)16-22(26)23-17-7-10-19(11-8-17)34(29,30)24-13-5-4-6-14-24/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,23,26).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 511.62 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1338027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).