[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C24H29Cl2NO6S — CID 18333304

IUPAC[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(CCCS(C)(=O)=O)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C24H29Cl2NO6S/c1-31-21-11-17(12-22(32-2)23(21)33-3)24(28)27-13-16(6-5-9-34(4,29)30)18(14-27)15-7-8-19(25)20(26)10-15/h7-8,10-12,16,18H,5-6,9,13-14H2,1-4H3
InChIKeySEKMVFMTWPLSIE-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.70
Rot. Bonds9

About [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18333304) has the molecular formula C24H29Cl2NO6S and a molecular weight of 530.47 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID18333304
Molecular FormulaC24H29Cl2NO6S
Molecular Weight530.47 g/mol
Exact Mass529.11
IUPAC Name[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(CCCS(C)(=O)=O)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C24H29Cl2NO6S/c1-31-21-11-17(12-22(32-2)23(21)33-3)24(28)27-13-16(6-5-9-34(4,29)30)18(14-27)15-7-8-19(25)20(26)10-15/h7-8,10-12,16,18H,5-6,9,13-14H2,1-4H3
InChIKeySEKMVFMTWPLSIE-UHFFFAOYSA-N
XLogP4.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18333304) is [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC(CCCS(C)(=O)=O)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is SEKMVFMTWPLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO6S/c1-31-21-11-17(12-22(32-2)23(21)33-3)24(28)27-13-16(6-5-9-34(4,29)30)18(14-27)15-7-8-19(25)20(26)10-15/h7-8,10-12,16,18H,5-6,9,13-14H2,1-4H3.
What are the key properties of [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 530.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18333304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).