[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H28ClNO6S — CID 18333438

IUPAC[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCS(C)(=O)=O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28ClNO6S/c1-29-19-13-16(14-20(30-2)21(19)31-3)22(26)25-11-9-23(15-25,10-12-32(4,27)28)17-5-7-18(24)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeySRYLXIULSZGIBH-UHFFFAOYSA-N
MW482.00 g/mol
LogP3.58
Rot. Bonds8

About [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18333438) has the molecular formula C23H28ClNO6S and a molecular weight of 482.00 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID18333438
Molecular FormulaC23H28ClNO6S
Molecular Weight482.00 g/mol
Exact Mass481.13
IUPAC Name[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCS(C)(=O)=O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28ClNO6S/c1-29-19-13-16(14-20(30-2)21(19)31-3)22(26)25-11-9-23(15-25,10-12-32(4,27)28)17-5-7-18(24)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeySRYLXIULSZGIBH-UHFFFAOYSA-N
XLogP3.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18333438) is [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCS(C)(=O)=O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is SRYLXIULSZGIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO6S/c1-29-19-13-16(14-20(30-2)21(19)31-3)22(26)25-11-9-23(15-25,10-12-32(4,27)28)17-5-7-18(24)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 482.00 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18333438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).