N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

C26H37N3O7S — CID 4585832

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCS(=O)(=O)N(CCCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C26H37N3O7S/c1-2-3-16-37(31,32)29(10-5-9-27-11-14-33-15-12-27)20-26(30)28(19-23-6-4-13-34-23)18-22-7-8-24-25(17-22)36-21-35-24/h4,6-8,13,17H,2-3,5,9-12,14-16,18-21H2,1H3
InChIKeyZECIWEDRZBUNBG-UHFFFAOYSA-N
MW535.66 g/mol
LogP2.69
Rot. Bonds14

About N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4585832) has the molecular formula C26H37N3O7S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID4585832
Molecular FormulaC26H37N3O7S
Molecular Weight535.66 g/mol
Exact Mass535.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCS(=O)(=O)N(CCCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C26H37N3O7S/c1-2-3-16-37(31,32)29(10-5-9-27-11-14-33-15-12-27)20-26(30)28(19-23-6-4-13-34-23)18-22-7-8-24-25(17-22)36-21-35-24/h4,6-8,13,17H,2-3,5,9-12,14-16,18-21H2,1H3
InChIKeyZECIWEDRZBUNBG-UHFFFAOYSA-N
XLogP2.69
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174409
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
CID 5116024
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 5244811
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 4205901
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4585823
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 4199822
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 3318512
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide
CID 3251656
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
CID 5172479
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylcyclopropane-1-carboxamide
CID 4122907

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 4585832) is N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is CCCCS(=O)(=O)N(CCCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ZECIWEDRZBUNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O7S/c1-2-3-16-37(31,32)29(10-5-9-27-11-14-33-15-12-27)20-26(30)28(19-23-6-4-13-34-23)18-22-7-8-24-25(17-22)36-21-35-24/h4,6-8,13,17H,2-3,5,9-12,14-16,18-21H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 535.66 g/mol, XLogP of 2.69, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4585832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).