N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C20H18N4O6S — CID 177379051

IUPACN-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C20H18N4O6S/c21-31(27,28)17-6-3-14(4-7-17)9-10-23(13-16-2-1-11-29-16)20(25)15-5-8-19-18(12-15)22-30-24(19)26/h1-8,11-12H,9-10,13H2,(H2,21,27,28)
InChIKeyLXCQFPLXZUKPCR-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.59
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 177379051) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
PubChem CID177379051
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC NameN-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C20H18N4O6S/c21-31(27,28)17-6-3-14(4-7-17)9-10-23(13-16-2-1-11-29-16)20(25)15-5-8-19-18(12-15)22-30-24(19)26/h1-8,11-12H,9-10,13H2,(H2,21,27,28)
InChIKeyLXCQFPLXZUKPCR-UHFFFAOYSA-N
XLogP1.59
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-6-methyl-N-[2-(4-methylphenyl)ethyl]pyridazine-4-carboxamide
CID 100666480
2-[acetyl-[2-(4-sulfamoylphenyl)ethyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 113165276
N-(furan-2-ylmethyl)-N-(2-phenylethyl)furan-2-carboxamide
CID 42773267
N-(furan-2-ylmethyl)-4-sulfamoylbenzamide
CID 10356308
4-butoxy-N-(furan-2-ylmethyl)-N-(2-phenylethyl)benzamide
CID 42773272
2-(ethylamino)-N-(furan-2-ylmethyl)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 72842683
4-ethyl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4030396
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3911576
N-benzyl-N-(furan-2-ylmethyl)-4-pentylbenzamide
CID 4518534
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3988283
3-(furan-2-yl)-N-methyl-N-(4-sulfamoylphenyl)propanamide
CID 61131132
4-(chloromethyl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60948719

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 177379051) is N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The InChIKey is LXCQFPLXZUKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c21-31(27,28)17-6-3-14(4-7-17)9-10-23(13-16-2-1-11-29-16)20(25)15-5-8-19-18(12-15)22-30-24(19)26/h1-8,11-12H,9-10,13H2,(H2,21,27,28).
What are the key properties of N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-oxido-N-[2-(4-sulfamoylphenyl)ethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 177379051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).