1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine

C17H16Cl2N2O5S — CID 3941390

IUPAC1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c18-13-4-3-12(15(19)9-13)11-26-17-6-5-14(10-16(17)21(22)23)27(24,25)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11H2
InChIKeyCQWSQXJJSQNNCG-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.27
Rot. Bonds6

About 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine

1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 3941390) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID3941390
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O5S/c18-13-4-3-12(15(19)9-13)11-26-17-6-5-14(10-16(17)21(22)23)27(24,25)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11H2
InChIKeyCQWSQXJJSQNNCG-UHFFFAOYSA-N
XLogP4.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.27
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

4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
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
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine (CID 3941390) is 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is CQWSQXJJSQNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c18-13-4-3-12(15(19)9-13)11-26-17-6-5-14(10-16(17)21(22)23)27(24,25)20-7-1-2-8-20/h3-6,9-10H,1-2,7-8,11H2.
What are the key properties of 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 431.30 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 3941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).