N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

C22H26FN3O4S — CID 649456

IUPACN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKHIWRUDTNKRDAD-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.46
Rot. Bonds8

About N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (PubChem CID 649456) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
PubChem CID649456
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKHIWRUDTNKRDAD-UHFFFAOYSA-N
XLogP2.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Cyclohexyl-methanesulfonyl-amino)-N-(2,4-difluoro-phenyl)-acetamide
CID 954246
N~2~-cyclohexyl-N~1~-(2-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 964121
2-[cyclohexyl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 2111492
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonylanilino)acetamide
CID 2930050
N-Tert-butyl-2-[N-(2-fluorophenyl)-1-(5-oxothiolan-3-YL)formamido]acetamide
CID 3227527
N-cyclohexyl-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9253429
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
N-Cyclopentyl-N-cyclopentylcarbamoylmethyl-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 644408
2-{[3-(Methyl-phenyl-amino)-propylcarbamoyl]-methanesulfinyl}-N-p-tolyl-acetamide
CID 646069
N-Cyclohexyl-2-{cyclopentyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 646813
N-(tert-Butylcarbamoyl-methyl)-N-(3-chloro-4-fluoro-phenyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 647489
N-Cyclohexyl-N-cyclopentylcarbamoylmethyl-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 650700

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (CID 649456) is N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The InChIKey is KHIWRUDTNKRDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-22(2,3)25-19(27)13-26(18-7-5-4-6-8-18)21(29)15-31(30)14-20(28)24-17-11-9-16(23)10-12-17/h4-12H,13-15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide has a molecular weight of 447.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is sourced from PubChem (CID 649456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).