(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide

C24H27ClFN3O4S — CID 25453031

IUPAC(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
SMILESC[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClFN3O4S/c1-16(24(32)28-19-4-2-3-5-19)29(21-12-6-17(25)7-13-21)23(31)15-34(33)14-22(30)27-20-10-8-18(26)9-11-20/h6-13,16,19H,2-5,14-15H2,1H3,(H,27,30)(H,28,32)/t16-,34+/m0/s1
InChIKeyUHXVEMSRZRRKND-JCYUZIAUSA-N
MW508.02 g/mol
LogP3.65
Rot. Bonds9

About (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide

(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide (PubChem CID 25453031) has the molecular formula C24H27ClFN3O4S and a molecular weight of 508.02 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
PubChem CID25453031
Molecular FormulaC24H27ClFN3O4S
Molecular Weight508.02 g/mol
Exact Mass507.14
IUPAC Name(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
SMILESC[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClFN3O4S/c1-16(24(32)28-19-4-2-3-5-19)29(21-12-6-17(25)7-13-21)23(31)15-34(33)14-22(30)27-20-10-8-18(26)9-11-20/h6-13,16,19H,2-5,14-15H2,1H3,(H,27,30)(H,28,32)/t16-,34+/m0/s1
InChIKeyUHXVEMSRZRRKND-JCYUZIAUSA-N
XLogP3.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.65
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)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
CID 98092162
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
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]-2-(trifluoromethyl)anilino]propanamide
CID 98092123
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412
(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide?
The IUPAC name of (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide (CID 25453031) is (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide is C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide?
The InChIKey is UHXVEMSRZRRKND-JCYUZIAUSA-N. The full InChI is InChI=1S/C24H27ClFN3O4S/c1-16(24(32)28-19-4-2-3-5-19)29(21-12-6-17(25)7-13-21)23(31)15-34(33)14-22(30)27-20-10-8-18(26)9-11-20/h6-13,16,19H,2-5,14-15H2,1H3,(H,27,30)(H,28,32)/t16-,34+/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide?
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide has a molecular weight of 508.02 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide is sourced from PubChem (CID 25453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).