N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide

C27H34FN3O4S — CID 3182202

IUPACN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
SMILESCCC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cc(C)ccc1C
InChIInChI=1S/C27H34FN3O4S/c1-4-23(27(34)30-21-7-5-6-8-21)31(24-15-18(2)9-10-19(24)3)26(33)17-36(35)16-25(32)29-22-13-11-20(28)12-14-22/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,29,32)(H,30,34)
InChIKeyPNQILBZRVRZNBL-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.00
Rot. Bonds10

About N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide

N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide (PubChem CID 3182202) has the molecular formula C27H34FN3O4S and a molecular weight of 515.65 g/mol. Its IUPAC name is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
PubChem CID3182202
Molecular FormulaC27H34FN3O4S
Molecular Weight515.65 g/mol
Exact Mass515.23
IUPAC NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide
SMILESCCC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cc(C)ccc1C
InChIInChI=1S/C27H34FN3O4S/c1-4-23(27(34)30-21-7-5-6-8-21)31(24-15-18(2)9-10-19(24)3)26(33)17-36(35)16-25(32)29-22-13-11-20(28)12-14-22/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,29,32)(H,30,34)
InChIKeyPNQILBZRVRZNBL-UHFFFAOYSA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
(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
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 99654885
(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
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
(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-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
CID 3182261

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide?
The IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide (CID 3182202) is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide.
What is the SMILES notation for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide?
The canonical SMILES for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide is CCC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cc(C)ccc1C.
What is the InChIKey of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide?
The InChIKey is PNQILBZRVRZNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4S/c1-4-23(27(34)30-21-7-5-6-8-21)31(24-15-18(2)9-10-19(24)3)26(33)17-36(35)16-25(32)29-22-13-11-20(28)12-14-22/h9-15,21,23H,4-8,16-17H2,1-3H3,(H,29,32)(H,30,34).
What are the key properties of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide?
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,5-dimethylanilino)butanamide has a molecular weight of 515.65 g/mol, XLogP of 4.00, 10 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]-2,5-dimethylanilino)butanamide is sourced from PubChem (CID 3182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).