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

C28H32N4O9S — CID 4585823

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CN(CCCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C28H32N4O9S/c33-28(30(19-24-3-1-14-39-24)18-22-4-9-26-27(17-22)41-21-40-26)20-31(11-2-10-29-12-15-38-16-13-29)42(36,37)25-7-5-23(6-8-25)32(34)35/h1,3-9,14,17H,2,10-13,15-16,18-21H2
InChIKeyFTSKXGIOEULKMW-UHFFFAOYSA-N
MW600.65 g/mol
LogP2.86
Rot. Bonds13

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

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide (PubChem CID 4585823) has the molecular formula C28H32N4O9S and a molecular weight of 600.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
PubChem CID4585823
Molecular FormulaC28H32N4O9S
Molecular Weight600.65 g/mol
Exact Mass600.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CN(CCCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C28H32N4O9S/c33-28(30(19-24-3-1-14-39-24)18-22-4-9-26-27(17-22)41-21-40-26)20-31(11-2-10-29-12-15-38-16-13-29)42(36,37)25-7-5-23(6-8-25)32(34)35/h1,3-9,14,17H,2,10-13,15-16,18-21H2
InChIKeyFTSKXGIOEULKMW-UHFFFAOYSA-N
XLogP2.86
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4103052
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylsulfonyl(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4585832
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 4689797
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 4205901
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-pentylbenzamide
CID 5244811
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
(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 6278984
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)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide (CID 4585823) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide is O=C(CN(CCCN1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is FTSKXGIOEULKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O9S/c33-28(30(19-24-3-1-14-39-24)18-22-4-9-26-27(17-22)41-21-40-26)20-31(11-2-10-29-12-15-38-16-13-29)42(36,37)25-7-5-23(6-8-25)32(34)35/h1,3-9,14,17H,2,10-13,15-16,18-21H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 600.65 g/mol, XLogP of 2.86, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 4585823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).