1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine

C20H22ClNO3S — CID 58393893

IUPAC1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClNO3S/c1-26(23,24)15-8-9-19(17(21)13-15)25-20-16-7-3-2-6-14(16)12-18(20)22-10-4-5-11-22/h2-3,6-9,13,18,20H,4-5,10-12H2,1H3
InChIKeyBQHFQELFMHEAFT-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.88
Rot. Bonds4

About 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine

1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine (PubChem CID 58393893) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
PubChem CID58393893
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCC2)c(Cl)c1
InChIInChI=1S/C20H22ClNO3S/c1-26(23,24)15-8-9-19(17(21)13-15)25-20-16-7-3-2-6-14(16)12-18(20)22-10-4-5-11-22/h2-3,6-9,13,18,20H,4-5,10-12H2,1H3
InChIKeyBQHFQELFMHEAFT-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine?
The IUPAC name of 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine (CID 58393893) is 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine.
What is the SMILES notation for 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine?
The canonical SMILES for 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine is CS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine?
The InChIKey is BQHFQELFMHEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-26(23,24)15-8-9-19(17(21)13-15)25-20-16-7-3-2-6-14(16)12-18(20)22-10-4-5-11-22/h2-3,6-9,13,18,20H,4-5,10-12H2,1H3.
What are the key properties of 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine?
1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine has a molecular weight of 391.92 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine is sourced from PubChem (CID 58393893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).