phenyl 3-pyrrolidin-1-ylsulfonylbenzoate

C17H17NO4S — CID 3927953

IUPACphenyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H17NO4S/c19-17(22-15-8-2-1-3-9-15)14-7-6-10-16(13-14)23(20,21)18-11-4-5-12-18/h1-3,6-10,13H,4-5,11-12H2
InChIKeyPCKKIZPZSRTQHT-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.69
Rot. Bonds4

About phenyl 3-pyrrolidin-1-ylsulfonylbenzoate

phenyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3927953) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is phenyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namephenyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3927953
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namephenyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H17NO4S/c19-17(22-15-8-2-1-3-9-15)14-7-6-10-16(13-14)23(20,21)18-11-4-5-12-18/h1-3,6-10,13H,4-5,11-12H2
InChIKeyPCKKIZPZSRTQHT-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410

Frequently Asked Questions

What is the IUPAC name of phenyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of phenyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 3927953) is phenyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for phenyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for phenyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of phenyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is PCKKIZPZSRTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(22-15-8-2-1-3-9-15)14-7-6-10-16(13-14)23(20,21)18-11-4-5-12-18/h1-3,6-10,13H,4-5,11-12H2.
What are the key properties of phenyl 3-pyrrolidin-1-ylsulfonylbenzoate?
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 331.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3927953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).