N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

C26H27N3O9S — CID 4689797

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESO=C(CN(CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C26H27N3O9S/c30-26(27(15-21-3-1-11-35-21)14-19-5-10-24-25(13-19)38-18-37-24)17-28(16-22-4-2-12-36-22)39(33,34)23-8-6-20(7-9-23)29(31)32/h1,3,5-11,13,22H,2,4,12,14-18H2
InChIKeyRMLHOYRAUWMRFS-UHFFFAOYSA-N
MW557.58 g/mol
LogP3.32
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 4689797) has the molecular formula C26H27N3O9S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID4689797
Molecular FormulaC26H27N3O9S
Molecular Weight557.58 g/mol
Exact Mass557.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESO=C(CN(CC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIInChI=1S/C26H27N3O9S/c30-26(27(15-21-3-1-11-35-21)14-19-5-10-24-25(13-19)38-18-37-24)17-28(16-22-4-2-12-36-22)39(33,34)23-8-6-20(7-9-23)29(31)32/h1,3,5-11,13,22H,2,4,12,14-18H2
InChIKeyRMLHOYRAUWMRFS-UHFFFAOYSA-N
XLogP3.32
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-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]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4117550
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 92519037
2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4648948
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 42664642
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 3593635
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
CID 42773426
(2R)-N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 93110212
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
N-benzyl-2-[ethylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174401
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-difluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4055529
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42664623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (CID 4689797) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is O=C(CN(CC1CCCO1)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-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is RMLHOYRAUWMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O9S/c30-26(27(15-21-3-1-11-35-21)14-19-5-10-24-25(13-19)38-18-37-24)17-28(16-22-4-2-12-36-22)39(33,34)23-8-6-20(7-9-23)29(31)32/h1,3,5-11,13,22H,2,4,12,14-18H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 557.58 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 4689797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).