2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

C18H18N4O8S — CID 17147099

IUPAC2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O8S/c23-18(16-8-5-13(21(24)25)10-17(16)22(26)27)20-12-3-6-15(7-4-12)31(28,29)19-11-14-2-1-9-30-14/h3-8,10,14,19H,1-2,9,11H2,(H,20,23)
InChIKeyUIYHZAJEFJDFIT-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.21
Rot. Bonds8

About 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (PubChem CID 17147099) has the molecular formula C18H18N4O8S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
PubChem CID17147099
Molecular FormulaC18H18N4O8S
Molecular Weight450.43 g/mol
Exact Mass450.08
IUPAC Name2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O8S/c23-18(16-8-5-13(21(24)25)10-17(16)22(26)27)20-12-3-6-15(7-4-12)31(28,29)19-11-14-2-1-9-30-14/h3-8,10,14,19H,1-2,9,11H2,(H,20,23)
InChIKeyUIYHZAJEFJDFIT-UHFFFAOYSA-N
XLogP2.21
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.21
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

4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869
2-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094176
2-oxo-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]chromene-3-carboxamide
CID 1137148
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
3-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094225
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
2,6-dichloro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3158279
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (CID 17147099) is 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The InChIKey is UIYHZAJEFJDFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O8S/c23-18(16-8-5-13(21(24)25)10-17(16)22(26)27)20-12-3-6-15(7-4-12)31(28,29)19-11-14-2-1-9-30-14/h3-8,10,14,19H,1-2,9,11H2,(H,20,23).
What are the key properties of 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide has a molecular weight of 450.43 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 17147099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).