1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine

C18H18F2N2O6S — CID 24604023

IUPAC1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1OC(F)F
InChIInChI=1S/C18H18F2N2O6S/c19-18(20)28-16-6-2-1-5-13(16)12-27-17-8-7-14(11-15(17)22(23)24)29(25,26)21-9-3-4-10-21/h1-2,5-8,11,18H,3-4,9-10,12H2
InChIKeyUAMBCQOHORHEOE-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.56
Rot. Bonds8

About 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine

1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 24604023) has the molecular formula C18H18F2N2O6S and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID24604023
Molecular FormulaC18H18F2N2O6S
Molecular Weight428.41 g/mol
Exact Mass428.09
IUPAC Name1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1OC(F)F
InChIInChI=1S/C18H18F2N2O6S/c19-18(20)28-16-6-2-1-5-13(16)12-27-17-8-7-14(11-15(17)22(23)24)29(25,26)21-9-3-4-10-21/h1-2,5-8,11,18H,3-4,9-10,12H2
InChIKeyUAMBCQOHORHEOE-UHFFFAOYSA-N
XLogP3.56
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 51980694
2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
CID 4825301
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine (CID 24604023) is 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccccc1OC(F)F.
What is the InChIKey of 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is UAMBCQOHORHEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S/c19-18(20)28-16-6-2-1-5-13(16)12-27-17-8-7-14(11-15(17)22(23)24)29(25,26)21-9-3-4-10-21/h1-2,5-8,11,18H,3-4,9-10,12H2.
What are the key properties of 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 428.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 24604023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).