N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide

C26H31N3O6S — CID 3190472

IUPACN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H31N3O6S/c1-18-6-8-20(9-7-18)28-25(31)16-36(33)17-26(32)29(15-24(30)27-19-4-2-3-5-19)21-10-11-22-23(14-21)35-13-12-34-22/h6-11,14,19H,2-5,12-13,15-17H2,1H3,(H,27,30)(H,28,31)
InChIKeyGBZJJIJFGDAQCH-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.55
Rot. Bonds9

About N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide

N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide (PubChem CID 3190472) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
PubChem CID3190472
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H31N3O6S/c1-18-6-8-20(9-7-18)28-25(31)16-36(33)17-26(32)29(15-24(30)27-19-4-2-3-5-19)21-10-11-22-23(14-21)35-13-12-34-22/h6-11,14,19H,2-5,12-13,15-17H2,1H3,(H,27,30)(H,28,31)
InChIKeyGBZJJIJFGDAQCH-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide (CID 3190472) is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The canonical SMILES for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide is Cc1ccc(NC(=O)CS(=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
The InChIKey is GBZJJIJFGDAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-18-6-8-20(9-7-18)28-25(31)16-36(33)17-26(32)29(15-24(30)27-19-4-2-3-5-19)21-10-11-22-23(14-21)35-13-12-34-22/h6-11,14,19H,2-5,12-13,15-17H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide?
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide has a molecular weight of 513.62 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]acetamide is sourced from PubChem (CID 3190472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).