(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide

C25H30FN3O4S — CID 51512299

IUPAC(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H30FN3O4S/c1-18(25(32)28-20-8-4-2-5-9-20)29(22-10-6-3-7-11-22)24(31)17-34(33)16-23(30)27-21-14-12-19(26)13-15-21/h3,6-7,10-15,18,20H,2,4-5,8-9,16-17H2,1H3,(H,27,30)(H,28,32)/t18-,34+/m0/s1
InChIKeyFRYXAXXXPYAXBZ-USXNREEHSA-N
MW487.60 g/mol
LogP3.38
Rot. Bonds9

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

(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (PubChem CID 51512299) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
PubChem CID51512299
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H30FN3O4S/c1-18(25(32)28-20-8-4-2-5-9-20)29(22-10-6-3-7-11-22)24(31)17-34(33)16-23(30)27-21-14-12-19(26)13-15-21/h3,6-7,10-15,18,20H,2,4-5,8-9,16-17H2,1H3,(H,27,30)(H,28,32)/t18-,34+/m0/s1
InChIKeyFRYXAXXXPYAXBZ-USXNREEHSA-N
XLogP3.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide with MolForge

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Related Compounds

(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
(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
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
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
(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
(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)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-fluoroanilino)-N-cyclopentylpropanamide
CID 25452923

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (CID 51512299) is (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The InChIKey is FRYXAXXXPYAXBZ-USXNREEHSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-18(25(32)28-20-8-4-2-5-9-20)29(22-10-6-3-7-11-22)24(31)17-34(33)16-23(30)27-21-14-12-19(26)13-15-21/h3,6-7,10-15,18,20H,2,4-5,8-9,16-17H2,1H3,(H,27,30)(H,28,32)/t18-,34+/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide has a molecular weight of 487.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is sourced from PubChem (CID 51512299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).