2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C19H20ClNO5S — CID 2513690

IUPAC2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20ClNO5S/c20-17-9-8-15(14-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-12-25-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2
InChIKeyYAKPSUSHZSEEFE-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.36
Rot. Bonds7

About 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2513690) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2513690
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20ClNO5S/c20-17-9-8-15(14-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-12-25-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2
InChIKeyYAKPSUSHZSEEFE-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.36
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-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2513690) is 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCCOc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YAKPSUSHZSEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c20-17-9-8-15(14-18(17)27(23,24)21-10-4-5-11-21)19(22)26-13-12-25-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2513690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).