1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H21NO4S — CID 16521705

IUPAC1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-15(16-8-3-2-4-9-16)24-19(21)17-10-7-11-18(14-17)25(22,23)20-12-5-6-13-20/h2-4,7-11,14-15H,5-6,12-13H2,1H3
InChIKeyUEIUIZSDVITFAN-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds5

About 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate

1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16521705) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16521705
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-15(16-8-3-2-4-9-16)24-19(21)17-10-7-11-18(14-17)25(22,23)20-12-5-6-13-20/h2-4,7-11,14-15H,5-6,12-13H2,1H3
InChIKeyUEIUIZSDVITFAN-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 16521705) is 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UEIUIZSDVITFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15(16-8-3-2-4-9-16)24-19(21)17-10-7-11-18(14-17)25(22,23)20-12-5-6-13-20/h2-4,7-11,14-15H,5-6,12-13H2,1H3.
What are the key properties of 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16521705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).