2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide

C26H31N3O6S — CID 3182169

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
SMILESCc1ccccc1N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C26H31N3O6S/c1-17-7-3-6-10-21(17)29(18(2)26(32)28-19-8-4-5-9-19)25(31)15-36(33)14-24(30)27-20-11-12-22-23(13-20)35-16-34-22/h3,6-7,10-13,18-19H,4-5,8-9,14-16H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyIRAFLPRTEULCPU-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.89
Rot. Bonds9

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

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide (PubChem CID 3182169) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
PubChem CID3182169
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
SMILESCc1ccccc1N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C26H31N3O6S/c1-17-7-3-6-10-21(17)29(18(2)26(32)28-19-8-4-5-9-19)25(31)15-36(33)14-24(30)27-20-11-12-22-23(13-20)35-16-34-22/h3,6-7,10-13,18-19H,4-5,8-9,14-16H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyIRAFLPRTEULCPU-UHFFFAOYSA-N
XLogP2.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.89
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-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333
(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
(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
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-chloroanilino)-N-cyclohexylpropanamide
CID 98092162
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 98091890
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide (CID 3182169) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide is Cc1ccccc1N(C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2)C(C)C(=O)NC1CCCC1.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide?
The InChIKey is IRAFLPRTEULCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-17-7-3-6-10-21(17)29(18(2)26(32)28-19-8-4-5-9-19)25(31)15-36(33)14-24(30)27-20-11-12-22-23(13-20)35-16-34-22/h3,6-7,10-13,18-19H,4-5,8-9,14-16H2,1-2H3,(H,27,30)(H,28,32).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide has a molecular weight of 513.62 g/mol, XLogP of 2.89, 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-methylanilino)-N-cyclopentylpropanamide is sourced from PubChem (CID 3182169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).