N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

C22H24ClF2N3O4S — CID 647489

IUPACN-tert-butyl-2-(3-chloro-4-fluoro-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)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClF2N3O4S/c1-22(2,3)27-19(29)11-28(16-8-9-18(25)17(23)10-16)21(31)13-33(32)12-20(30)26-15-6-4-14(24)5-7-15/h4-10H,11-13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyOLRWZQWYAOBBKE-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.25
Rot. Bonds8

About N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide

N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (PubChem CID 647489) has the molecular formula C22H24ClF2N3O4S and a molecular weight of 499.97 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide
PubChem CID647489
Molecular FormulaC22H24ClF2N3O4S
Molecular Weight499.97 g/mol
Exact Mass499.11
IUPAC NameN-tert-butyl-2-(3-chloro-4-fluoro-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)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClF2N3O4S/c1-22(2,3)27-19(29)11-28(16-8-9-18(25)17(23)10-16)21(31)13-33(32)12-20(30)26-15-6-4-14(24)5-7-15/h4-10H,11-13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyOLRWZQWYAOBBKE-UHFFFAOYSA-N
XLogP3.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(tert-Butylcarbamoyl-methyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-N-phenyl-acetamide
CID 649456
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-fluorophenyl)methanesulfonamide
CID 1304744
N-(3-chlorophenyl)-N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}methanesulfonamide
CID 2290501
N-[2-(2-Chloro-benzylsulfanyl)-ethyl]-2-[(4-fluoro-phenyl)-methanesulfonyl-amino]-acetamide
CID 3142633
N-Cyclopentylcarbamoylmethyl-N-(2-fluoro-phenyl)-2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetamide
CID 3182151
N-(3-chlorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890360
N-{2-[(3-chlorobenzyl)sulfanyl]ethyl}-2-[4-fluoro(methylsulfonyl)anilino]acetamide
CID 1810969
2-[[2-(3,5-dichloroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4965446
JAG-UCB-1d922829-4
CID 113171403
N~1~-{2-[(2-chlorobenzyl)thio]ethyl}-N~2~-(2-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2281479
N-[2-(3-Chloro-benzylsulfanyl)-ethyl]-2-[(2-fluoro-phenyl)-methanesulfonyl-amino]-acetamide
CID 2897271
N~2~-(3-chlorophenyl)-N~2~-(methylsulfonyl)-N-phenylalaninamide
CID 2986068

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide (CID 647489) is N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-4-fluoro-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)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
The InChIKey is OLRWZQWYAOBBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O4S/c1-22(2,3)27-19(29)11-28(16-8-9-18(25)17(23)10-16)21(31)13-33(32)12-20(30)26-15-6-4-14(24)5-7-15/h4-10H,11-13H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide?
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide has a molecular weight of 499.97 g/mol, XLogP of 3.25, 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-(3-chloro-4-fluoro-N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)acetamide is sourced from PubChem (CID 647489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).