2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide

C26H29N3O8S — CID 3182163

IUPAC2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O8S/c30-24(27-17-3-1-2-4-17)13-29(19-6-8-20-23(12-19)35-10-9-34-20)26(32)15-38(33)14-25(31)28-18-5-7-21-22(11-18)37-16-36-21/h5-8,11-12,17H,1-4,9-10,13-16H2,(H,27,30)(H,28,31)
InChIKeyNTKOZFWNJCSNBZ-UHFFFAOYSA-N
MW543.60 g/mol
LogP1.97
Rot. Bonds9

About 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide

2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide (PubChem CID 3182163) has the molecular formula C26H29N3O8S and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
PubChem CID3182163
Molecular FormulaC26H29N3O8S
Molecular Weight543.60 g/mol
Exact Mass543.17
IUPAC Name2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O8S/c30-24(27-17-3-1-2-4-17)13-29(19-6-8-20-23(12-19)35-10-9-34-20)26(32)15-38(33)14-25(31)28-18-5-7-21-22(11-18)37-16-36-21/h5-8,11-12,17H,1-4,9-10,13-16H2,(H,27,30)(H,28,31)
InChIKeyNTKOZFWNJCSNBZ-UHFFFAOYSA-N
XLogP1.97
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092071
2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 98091890
(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
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide
CID 40657105
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-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
2-(N-[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-tert-butylacetamide
CID 40580869
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
CID 28625880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide?
The IUPAC name of 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide (CID 3182163) is 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide is O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide?
The InChIKey is NTKOZFWNJCSNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8S/c30-24(27-17-3-1-2-4-17)13-29(19-6-8-20-23(12-19)35-10-9-34-20)26(32)15-38(33)14-25(31)28-18-5-7-21-22(11-18)37-16-36-21/h5-8,11-12,17H,1-4,9-10,13-16H2,(H,27,30)(H,28,31).
What are the key properties of 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide?
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide has a molecular weight of 543.60 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide is sourced from PubChem (CID 3182163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).