2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C27H28FN3O4S2 — CID 43901392

IUPAC2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2=O)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O4S2/c1-36-24-11-13-25(14-12-24)37(34,35)31(23-9-4-8-22(28)16-23)19-26(32)29-17-20-6-2-3-7-21(20)18-30-15-5-10-27(30)33/h2-4,6-9,11-14,16H,5,10,15,17-19H2,1H3,(H,29,32)
InChIKeyYXPSIMRIQKHFBO-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.18
Rot. Bonds10

About 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 43901392) has the molecular formula C27H28FN3O4S2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID43901392
Molecular FormulaC27H28FN3O4S2
Molecular Weight541.67 g/mol
Exact Mass541.15
IUPAC Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2=O)c2cccc(F)c2)cc1
InChIInChI=1S/C27H28FN3O4S2/c1-36-24-11-13-25(14-12-24)37(34,35)31(23-9-4-8-22(28)16-23)19-26(32)29-17-20-6-2-3-7-21(20)18-30-15-5-10-27(30)33/h2-4,6-9,11-14,16H,5,10,15,17-19H2,1H3,(H,29,32)
InChIKeyYXPSIMRIQKHFBO-UHFFFAOYSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30249889
N-[(2-ethoxyphenyl)methyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30273782
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 43899147
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302418
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30302333
2-[N-(benzenesulfonyl)anilino]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30174183
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
2-[N-(benzenesulfonyl)-3-fluoroanilino]-N-[(2-fluorophenyl)methyl]acetamide
CID 31254367
N-cyclopropyl-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30265654
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-naphthalen-2-ylacetamide
CID 30259505

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 43901392) is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2=O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is YXPSIMRIQKHFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S2/c1-36-24-11-13-25(14-12-24)37(34,35)31(23-9-4-8-22(28)16-23)19-26(32)29-17-20-6-2-3-7-21(20)18-30-15-5-10-27(30)33/h2-4,6-9,11-14,16H,5,10,15,17-19H2,1H3,(H,29,32).
What are the key properties of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 541.67 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 43901392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).