N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide

C26H32FN3O4S — CID 3182179

IUPACN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
SMILESCc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C26H32FN3O4S/c1-17-8-13-23(18(2)14-17)30(19(3)26(33)29-21-6-4-5-7-21)25(32)16-35(34)15-24(31)28-22-11-9-20(27)10-12-22/h8-14,19,21H,4-7,15-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyJYSDLPOYPFWLPB-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.61
Rot. Bonds9

About N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide

N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide (PubChem CID 3182179) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
PubChem CID3182179
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
SMILESCc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C26H32FN3O4S/c1-17-8-13-23(18(2)14-17)30(19(3)26(33)29-21-6-4-5-7-21)25(32)16-35(34)15-24(31)28-22-11-9-20(27)10-12-22/h8-14,19,21H,4-7,15-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyJYSDLPOYPFWLPB-UHFFFAOYSA-N
XLogP3.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
CID 3182202
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
CID 3182169
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide?
The IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide (CID 3182179) is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide.
What is the SMILES notation for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide?
The canonical SMILES for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide is Cc1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c(C)c1.
What is the InChIKey of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide?
The InChIKey is JYSDLPOYPFWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-17-8-13-23(18(2)14-17)30(19(3)26(33)29-21-6-4-5-7-21)25(32)16-35(34)15-24(31)28-22-11-9-20(27)10-12-22/h8-14,19,21H,4-7,15-16H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide?
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide has a molecular weight of 501.62 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide is sourced from PubChem (CID 3182179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).