1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one

C19H18ClNO4S — CID 72719207

IUPAC1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12
InChIInChI=1S/C19H18ClNO4S/c1-13-16(20)7-4-8-17(13)26(23,24)21-11-9-19(10-12-21)15-6-3-2-5-14(15)18(22)25-19/h2-8H,9-12H2,1H3
InChIKeyOOLIAKFGQTXZNI-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.50
Rot. Bonds2

About 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 72719207) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID72719207
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12
InChIInChI=1S/C19H18ClNO4S/c1-13-16(20)7-4-8-17(13)26(23,24)21-11-9-19(10-12-21)15-6-3-2-5-14(15)18(22)25-19/h2-8H,9-12H2,1H3
InChIKeyOOLIAKFGQTXZNI-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (CID 72719207) is 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is Cc1c(Cl)cccc1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12.
What is the InChIKey of 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is OOLIAKFGQTXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-13-16(20)7-4-8-17(13)26(23,24)21-11-9-19(10-12-21)15-6-3-2-5-14(15)18(22)25-19/h2-8H,9-12H2,1H3.
What are the key properties of 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 391.88 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloro-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 72719207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).