(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

C19H19NO5S — CID 3915580

IUPAC(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H19NO5S/c1-14(21)15-7-9-17(10-8-15)25-19(22)16-5-4-6-18(13-16)26(23,24)20-11-2-3-12-20/h4-10,13H,2-3,11-12H2,1H3
InChIKeyKYHFMXORXKXNBX-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.89
Rot. Bonds5

About (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate

(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3915580) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3915580
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H19NO5S/c1-14(21)15-7-9-17(10-8-15)25-19(22)16-5-4-6-18(13-16)26(23,24)20-11-2-3-12-20/h4-10,13H,2-3,11-12H2,1H3
InChIKeyKYHFMXORXKXNBX-UHFFFAOYSA-N
XLogP2.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193
N'-(4-acetylphenyl)sulfonyl-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 26969406
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate (CID 3915580) is (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KYHFMXORXKXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-14(21)15-7-9-17(10-8-15)25-19(22)16-5-4-6-18(13-16)26(23,24)20-11-2-3-12-20/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate?
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3915580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).