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

C19H18ClNO5S — CID 2679233

IUPAC(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H18ClNO5S/c1-13(22)14-4-7-16(8-5-14)26-19(23)15-6-9-17(20)18(12-15)27(24,25)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyDQUWBFVXMKHFCJ-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.55
Rot. Bonds5

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

(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2679233) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2679233
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H18ClNO5S/c1-13(22)14-4-7-16(8-5-14)26-19(23)15-6-9-17(20)18(12-15)27(24,25)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyDQUWBFVXMKHFCJ-UHFFFAOYSA-N
XLogP3.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2679233) is (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DQUWBFVXMKHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-13(22)14-4-7-16(8-5-14)26-19(23)15-6-9-17(20)18(12-15)27(24,25)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 407.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2679233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).