N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

C27H32FN3O6S — CID 3182348

IUPACN-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H32FN3O6S/c1-18(27(34)30-20-5-3-2-4-6-20)31(22-11-12-23-24(15-22)37-14-13-36-23)26(33)17-38(35)16-25(32)29-21-9-7-19(28)8-10-21/h7-12,15,18,20H,2-6,13-14,16-17H2,1H3,(H,29,32)(H,30,34)
InChIKeyQKJPXNSOXMYCQX-UHFFFAOYSA-N
MW545.63 g/mol
LogP3.15
Rot. Bonds9

About N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (PubChem CID 3182348) has the molecular formula C27H32FN3O6S and a molecular weight of 545.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
PubChem CID3182348
Molecular FormulaC27H32FN3O6S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC NameN-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H32FN3O6S/c1-18(27(34)30-20-5-3-2-4-6-20)31(22-11-12-23-24(15-22)37-14-13-36-23)26(33)17-38(35)16-25(32)29-21-9-7-19(28)8-10-21/h7-12,15,18,20H,2-6,13-14,16-17H2,1H3,(H,29,32)(H,30,34)
InChIKeyQKJPXNSOXMYCQX-UHFFFAOYSA-N
XLogP3.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.15
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]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
(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
(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-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (CID 3182348) is N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is CC(C(=O)NC1CCCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The InChIKey is QKJPXNSOXMYCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O6S/c1-18(27(34)30-20-5-3-2-4-6-20)31(22-11-12-23-24(15-22)37-14-13-36-23)26(33)17-38(35)16-25(32)29-21-9-7-19(28)8-10-21/h7-12,15,18,20H,2-6,13-14,16-17H2,1H3,(H,29,32)(H,30,34).
What are the key properties of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide has a molecular weight of 545.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is sourced from PubChem (CID 3182348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).