2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C21H25FN2O4S2 — CID 38010315

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-28-20-10-9-18(30(26,27)24-11-3-2-4-12-24)13-19(20)23-21(25)15-29-14-16-5-7-17(22)8-6-16/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,25)
InChIKeyJMKVNDZOJSQXOQ-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.88
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 38010315) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID38010315
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-28-20-10-9-18(30(26,27)24-11-3-2-4-12-24)13-19(20)23-21(25)15-29-14-16-5-7-17(22)8-6-16/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,25)
InChIKeyJMKVNDZOJSQXOQ-UHFFFAOYSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92676121
2-(4-fluoroanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9098686
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-(4-methoxyphenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92678134
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-fluorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 7733293
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 167757415

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 38010315) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is JMKVNDZOJSQXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-28-20-10-9-18(30(26,27)24-11-3-2-4-12-24)13-19(20)23-21(25)15-29-14-16-5-7-17(22)8-6-16/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,23,25).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 452.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 38010315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).