2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide

C22H32FN3O4S — CID 3182261

IUPAC2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
SMILESCC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H32FN3O4S/c1-22(2,3)26(13-19(27)24-17-7-5-4-6-8-17)21(29)15-31(30)14-20(28)25-18-11-9-16(23)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLMHHEYWNYLRNCQ-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.59
Rot. Bonds8

About 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide

2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide (PubChem CID 3182261) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
PubChem CID3182261
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC Name2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
SMILESCC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H32FN3O4S/c1-22(2,3)26(13-19(27)24-17-7-5-4-6-8-17)21(29)15-31(30)14-20(28)25-18-11-9-16(23)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLMHHEYWNYLRNCQ-UHFFFAOYSA-N
XLogP2.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092079
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 98097390
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
CID 3182202

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide (CID 3182261) is 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide is CC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide?
The InChIKey is LMHHEYWNYLRNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-22(2,3)26(13-19(27)24-17-7-5-4-6-8-17)21(29)15-31(30)14-20(28)25-18-11-9-16(23)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide?
2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide has a molecular weight of 453.58 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 3182261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).