N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide

C19H19FN2O7S — CID 175829861

IUPACN-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCC2(F)CCCOC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19FN2O7S/c20-19(9-4-10-28-12-19)13-29-17-8-7-15(11-16(17)22(24)25)30(26,27)21-18(23)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,23)
InChIKeyIZLNDHSVJIOCCJ-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.61
Rot. Bonds7

About N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide

N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175829861) has the molecular formula C19H19FN2O7S and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
PubChem CID175829861
Molecular FormulaC19H19FN2O7S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC NameN-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCC2(F)CCCOC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19FN2O7S/c20-19(9-4-10-28-12-19)13-29-17-8-7-15(11-16(17)22(24)25)30(26,27)21-18(23)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,23)
InChIKeyIZLNDHSVJIOCCJ-UHFFFAOYSA-N
XLogP2.61
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
CID 22730001
N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
CID 156699801
N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride
CID 156699791
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
2-(2-nitro-4-sulfamoylphenoxy)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55868096
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175740365
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide (CID 175829861) is N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(OCC2(F)CCCOC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is IZLNDHSVJIOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O7S/c20-19(9-4-10-28-12-19)13-29-17-8-7-15(11-16(17)22(24)25)30(26,27)21-18(23)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,23).
What are the key properties of N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide?
N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 438.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175829861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).