N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H18N2O7S — CID 19260179

IUPACN-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=[N+]([O-])c1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H18N2O7S/c23-22(24)16-4-1-3-15(11-16)13-21(14-17-5-2-8-27-17)30(25,26)18-6-7-19-20(12-18)29-10-9-28-19/h1-8,11-12H,9-10,13-14H2
InChIKeyRGRLTNVPYWXGRR-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.35
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260179) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260179
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC NameN-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=[N+]([O-])c1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H18N2O7S/c23-22(24)16-4-1-3-15(11-16)13-21(14-17-5-2-8-27-17)30(25,26)18-6-7-19-20(12-18)29-10-9-28-19/h1-8,11-12H,9-10,13-14H2
InChIKeyRGRLTNVPYWXGRR-UHFFFAOYSA-N
XLogP3.35
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(furan-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32945228
2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
CID 50894682
N-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2477033
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 4137449
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4585823
N-(furan-2-ylmethyl)-4-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084763
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
3-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61423669
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260179) is N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=[N+]([O-])c1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is RGRLTNVPYWXGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c23-22(24)16-4-1-3-15(11-16)13-21(14-17-5-2-8-27-17)30(25,26)18-6-7-19-20(12-18)29-10-9-28-19/h1-8,11-12H,9-10,13-14H2.
What are the key properties of N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 430.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).