1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine

C20H24N2O6S — CID 18171181

IUPAC1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESCc1cc(C)cc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-15-11-16(2)13-17(12-15)27-9-10-28-20-6-5-18(14-19(20)22(23)24)29(25,26)21-7-3-4-8-21/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyMFJOJRLRDFATAG-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.45
Rot. Bonds8

About 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine

1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine (PubChem CID 18171181) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
PubChem CID18171181
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
SMILESCc1cc(C)cc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6S/c1-15-11-16(2)13-17(12-15)27-9-10-28-20-6-5-18(14-19(20)22(23)24)29(25,26)21-7-3-4-8-21/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyMFJOJRLRDFATAG-UHFFFAOYSA-N
XLogP3.45
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4821510
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine (CID 18171181) is 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine is Cc1cc(C)cc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
The InChIKey is MFJOJRLRDFATAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-15-11-16(2)13-17(12-15)27-9-10-28-20-6-5-18(14-19(20)22(23)24)29(25,26)21-7-3-4-8-21/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine?
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine has a molecular weight of 420.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine is sourced from PubChem (CID 18171181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).