2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H26FN3O6S2 — CID 100709949

IUPAC2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O6S2/c1-31-20-10-9-17(33(29,30)24-11-5-6-12-24)13-19(20)23-21(26)15-25(32(2,27)28)14-16-7-3-4-8-18(16)22/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyDZKVFAZSSBJSNE-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.02
Rot. Bonds9

About 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 100709949) has the molecular formula C21H26FN3O6S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID100709949
Molecular FormulaC21H26FN3O6S2
Molecular Weight499.59 g/mol
Exact Mass499.12
IUPAC Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H26FN3O6S2/c1-31-20-10-9-17(33(29,30)24-11-5-6-12-24)13-19(20)23-21(26)15-25(32(2,27)28)14-16-7-3-4-8-18(16)22/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyDZKVFAZSSBJSNE-UHFFFAOYSA-N
XLogP2.02
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219303
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649
2-(2-fluorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 7733293
2-(2-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219518
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900657
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 99954310
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126080987
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772719

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 100709949) is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is DZKVFAZSSBJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S2/c1-31-20-10-9-17(33(29,30)24-11-5-6-12-24)13-19(20)23-21(26)15-25(32(2,27)28)14-16-7-3-4-8-18(16)22/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 100709949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).