2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H20BrNO5S — CID 2117828

IUPAC2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20BrNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2
InChIKeyTWIMZFRJPJTDNM-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate

2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2117828) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2117828
Molecular FormulaC19H20BrNO5S
Molecular Weight454.34 g/mol
Exact Mass453.02
IUPAC Name2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H20BrNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2
InChIKeyTWIMZFRJPJTDNM-UHFFFAOYSA-N
XLogP3.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4692166
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2117828) is 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is TWIMZFRJPJTDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate?
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 454.34 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2117828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).