1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine

C17H17BrN2O5S — CID 3944903

IUPAC1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O5S/c18-14-5-3-13(4-6-14)12-25-17-8-7-15(11-16(17)20(21)22)26(23,24)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeySGRJQHVDJKLTFF-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine

1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 3944903) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID3944903
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O5S/c18-14-5-3-13(4-6-14)12-25-17-8-7-15(11-16(17)20(21)22)26(23,24)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2
InChIKeySGRJQHVDJKLTFF-UHFFFAOYSA-N
XLogP3.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
CID 4825301
N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4821510
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine (CID 3944903) is 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is SGRJQHVDJKLTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c18-14-5-3-13(4-6-14)12-25-17-8-7-15(11-16(17)20(21)22)26(23,24)19-9-1-2-10-19/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 441.30 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 3944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).