N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C16H13N3O6S — CID 25048579

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2[nH]c1=O
InChIInChI=1S/C16H13N3O6S/c20-15-16(21)19-12-6-10(2-3-11(12)18-15)26(22,23)17-7-9-1-4-13-14(5-9)25-8-24-13/h1-6,17H,7-8H2,(H,18,20)(H,19,21)
InChIKeyNVLMOKWBVZXDNX-UHFFFAOYSA-N
MW375.36 g/mol
LogP0.42
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 25048579) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID25048579
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2[nH]c1=O
InChIInChI=1S/C16H13N3O6S/c20-15-16(21)19-12-6-10(2-3-11(12)18-15)26(22,23)17-7-9-1-4-13-14(5-9)25-8-24-13/h1-6,17H,7-8H2,(H,18,20)(H,19,21)
InChIKeyNVLMOKWBVZXDNX-UHFFFAOYSA-N
XLogP0.42
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110324331
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 25048579) is N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2[nH]c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is NVLMOKWBVZXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c20-15-16(21)19-12-6-10(2-3-11(12)18-15)26(22,23)17-7-9-1-4-13-14(5-9)25-8-24-13/h1-6,17H,7-8H2,(H,18,20)(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 375.36 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 25048579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).