N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide

C24H30FN3O4S — CID 25452029

IUPACN-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C24H30FN3O4S/c1-16-7-6-8-20(17(16)2)28(13-21(29)27-24(3,4)5)23(31)15-33(32)14-22(30)26-19-11-9-18(25)10-12-19/h6-12H,13-15H2,1-5H3,(H,26,30)(H,27,29)/t33-/m1/s1
InChIKeyOQCVNTTUDYNILO-MGBGTMOVSA-N
MW475.59 g/mol
LogP3.08
Rot. Bonds8

About N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide

N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide (PubChem CID 25452029) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide
PubChem CID25452029
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC NameN-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C24H30FN3O4S/c1-16-7-6-8-20(17(16)2)28(13-21(29)27-24(3,4)5)23(31)15-33(32)14-22(30)26-19-11-9-18(25)10-12-19/h6-12H,13-15H2,1-5H3,(H,26,30)(H,27,29)/t33-/m1/s1
InChIKeyOQCVNTTUDYNILO-MGBGTMOVSA-N
XLogP3.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3182035
(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51602825
(2R)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51602824
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-tert-butylacetamide
CID 3182020
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 3182071
(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452311
2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
CID 40580869
2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
CID 3182261
2-(N-acetyl-2,3-dimethylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113168862
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190458
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 8767309

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide (CID 25452029) is N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide is Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide?
The InChIKey is OQCVNTTUDYNILO-MGBGTMOVSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-16-7-6-8-20(17(16)2)28(13-21(29)27-24(3,4)5)23(31)15-33(32)14-22(30)26-19-11-9-18(25)10-12-19/h6-12H,13-15H2,1-5H3,(H,26,30)(H,27,29)/t33-/m1/s1.
What are the key properties of N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide?
N-tert-butyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide has a molecular weight of 475.59 g/mol, XLogP of 3.08, 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-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2,3-dimethylanilino)acetamide is sourced from PubChem (CID 25452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).