2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide

C26H30FN3O6S — CID 3182333

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C26H30FN3O6S/c1-17(26(33)29-18-7-3-2-4-8-18)30(21-10-6-5-9-20(21)27)25(32)15-37(34)14-24(31)28-19-11-12-22-23(13-19)36-16-35-22/h5-6,9-13,17-18H,2-4,7-8,14-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyKPOGINVNTWVCRZ-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.11
Rot. Bonds9

About 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide (PubChem CID 3182333) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
PubChem CID3182333
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C26H30FN3O6S/c1-17(26(33)29-18-7-3-2-4-8-18)30(21-10-6-5-9-20(21)27)25(32)15-37(34)14-24(31)28-19-11-12-22-23(13-19)36-16-35-22/h5-6,9-13,17-18H,2-4,7-8,14-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyKPOGINVNTWVCRZ-UHFFFAOYSA-N
XLogP3.11
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
CID 3182169
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
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-fluoroanilino)-N-cyclopentylpropanamide
CID 25452923
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
CID 98092162
(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide
CID 98105330
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide (CID 3182333) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide?
The InChIKey is KPOGINVNTWVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-17(26(33)29-18-7-3-2-4-8-18)30(21-10-6-5-9-20(21)27)25(32)15-37(34)14-24(31)28-19-11-12-22-23(13-19)36-16-35-22/h5-6,9-13,17-18H,2-4,7-8,14-16H2,1H3,(H,28,31)(H,29,33).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide has a molecular weight of 531.61 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide is sourced from PubChem (CID 3182333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).