4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide

C18H19N3O6S — CID 8522778

IUPAC4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-3-20(4-2)28(24,25)13-9-10-17(15(11-13)21(22)23)26-12-18-19-14-7-5-6-8-16(14)27-18/h5-11H,3-4,12H2,1-2H3
InChIKeyFNBWLQGBXMEMSB-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.35
Rot. Bonds8

About 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 8522778) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID8522778
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-3-20(4-2)28(24,25)13-9-10-17(15(11-13)21(22)23)26-12-18-19-14-7-5-6-8-16(14)27-18/h5-11H,3-4,12H2,1-2H3
InChIKeyFNBWLQGBXMEMSB-UHFFFAOYSA-N
XLogP3.35
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
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'}

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Related Compounds

N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
CID 4589441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974
4-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 42946085
3-(1,3-benzoxazol-2-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 9404274
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 8522778) is 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCc2nc3ccccc3o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is FNBWLQGBXMEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-3-20(4-2)28(24,25)13-9-10-17(15(11-13)21(22)23)26-12-18-19-14-7-5-6-8-16(14)27-18/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethoxy)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).