1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone

C19H20ClNO4S — CID 97417120

IUPAC1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c20-15-8-10-17(11-9-15)25-13-19(22)21-12-4-5-16(21)14-26(23,24)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2/t16-/m1/s1
InChIKeyAHSKCZZQVDLIIO-MRXNPFEDSA-N
MW393.89 g/mol
LogP3.18
Rot. Bonds6

About 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 97417120) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID97417120
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c20-15-8-10-17(11-9-15)25-13-19(22)21-12-4-5-16(21)14-26(23,24)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2/t16-/m1/s1
InChIKeyAHSKCZZQVDLIIO-MRXNPFEDSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 34949610
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 97417120) is 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is AHSKCZZQVDLIIO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c20-15-8-10-17(11-9-15)25-13-19(22)21-12-4-5-16(21)14-26(23,24)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 393.89 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 97417120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).