2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide

C22H25F2N3O4S — CID 133200059

IUPAC2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H25F2N3O4S/c1-15(27(32(2,30)31)18-9-10-19(23)20(24)12-18)22(29)25-13-16-6-3-4-7-17(16)14-26-11-5-8-21(26)28/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,29)
InChIKeyQLEATIFVOOSBNY-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.56
Rot. Bonds8

About 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 133200059) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
PubChem CID133200059
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H25F2N3O4S/c1-15(27(32(2,30)31)18-9-10-19(23)20(24)12-18)22(29)25-13-16-6-3-4-7-17(16)14-26-11-5-8-21(26)28/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,29)
InChIKeyQLEATIFVOOSBNY-UHFFFAOYSA-N
XLogP2.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
N-(2-cyclohexylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133170726
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
2-(3-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53288479
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]propanamide
CID 53288405

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide?
The IUPAC name of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide (CID 133200059) is 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide.
What is the SMILES notation for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide?
The canonical SMILES for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide is CC(C(=O)NCc1ccccc1CN1CCCC1=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide?
The InChIKey is QLEATIFVOOSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-15(27(32(2,30)31)18-9-10-19(23)20(24)12-18)22(29)25-13-16-6-3-4-7-17(16)14-26-11-5-8-21(26)28/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,29).
What are the key properties of 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide?
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 465.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 133200059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).