2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H23NO5S — CID 17460667

IUPAC2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23NO5S/c1-25-18-10-9-17(15-19(18)27(23,24)21-12-5-6-13-21)20(22)26-14-11-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3
InChIKeyAEYAOBPKRNLWBV-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.88
Rot. Bonds7

About 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 17460667) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID17460667
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23NO5S/c1-25-18-10-9-17(15-19(18)27(23,24)21-12-5-6-13-21)20(22)26-14-11-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3
InChIKeyAEYAOBPKRNLWBV-UHFFFAOYSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
N-benzyl-4-methoxy-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742269
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 17460667) is 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCCc2ccccc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is AEYAOBPKRNLWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-25-18-10-9-17(15-19(18)27(23,24)21-12-5-6-13-21)20(22)26-14-11-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3.
What are the key properties of 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 17460667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).