N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H15N3O8S — CID 26782025

IUPACN-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C16H15N3O8S/c1-25-12-3-2-9(6-15(12)28(17,23)24)18-16(20)10-7-13-14(27-5-4-26-13)8-11(10)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H2,17,23,24)
InChIKeyBUEOINAFSDZFOO-UHFFFAOYSA-N
MW409.38 g/mol
LogP1.27
Rot. Bonds5

About N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 26782025) has the molecular formula C16H15N3O8S and a molecular weight of 409.38 g/mol. Its IUPAC name is N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID26782025
Molecular FormulaC16H15N3O8S
Molecular Weight409.38 g/mol
Exact Mass409.06
IUPAC NameN-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1S(N)(=O)=O
InChIInChI=1S/C16H15N3O8S/c1-25-12-3-2-9(6-15(12)28(17,23)24)18-16(20)10-7-13-14(27-5-4-26-13)8-11(10)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H2,17,23,24)
InChIKeyBUEOINAFSDZFOO-UHFFFAOYSA-N
XLogP1.27
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60631239
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
CID 24502130
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 31724891
2-methoxy-5-methyl-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 9257170
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952094
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-nitrobenzamide
CID 9106568

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 26782025) is N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1S(N)(=O)=O.
What is the InChIKey of N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is BUEOINAFSDZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8S/c1-25-12-3-2-9(6-15(12)28(17,23)24)18-16(20)10-7-13-14(27-5-4-26-13)8-11(10)19(21)22/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H2,17,23,24).
What are the key properties of N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 26782025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).