N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide

C30H33F2N3O4S — CID 3182071

IUPACN-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33F2N3O4S/c1-20-5-9-22(10-6-20)28(29(38)34-30(2,3)4)35(17-21-7-11-23(31)12-8-21)27(37)19-40(39)18-26(36)33-25-15-13-24(32)14-16-25/h5-16,28H,17-19H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyYXEJVWPTHALCFK-UHFFFAOYSA-N
MW569.67 g/mol
LogP4.65
Rot. Bonds10

About N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide

N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide (PubChem CID 3182071) has the molecular formula C30H33F2N3O4S and a molecular weight of 569.67 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
PubChem CID3182071
Molecular FormulaC30H33F2N3O4S
Molecular Weight569.67 g/mol
Exact Mass569.22
IUPAC NameN-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33F2N3O4S/c1-20-5-9-22(10-6-20)28(29(38)34-30(2,3)4)35(17-21-7-11-23(31)12-8-21)27(37)19-40(39)18-26(36)33-25-15-13-24(32)14-16-25/h5-16,28H,17-19H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyYXEJVWPTHALCFK-UHFFFAOYSA-N
XLogP4.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383
(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
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601398
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190458
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452311
(2R)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 98460831
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
CID 3178960
(2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 2721823
N-(4-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]acetamide
CID 110005569

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide (CID 3182071) is N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide?
The InChIKey is YXEJVWPTHALCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4S/c1-20-5-9-22(10-6-20)28(29(38)34-30(2,3)4)35(17-21-7-11-23(31)12-8-21)27(37)19-40(39)18-26(36)33-25-15-13-24(32)14-16-25/h5-16,28H,17-19H2,1-4H3,(H,33,36)(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide?
N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide has a molecular weight of 569.67 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3182071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).