2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

C25H38ClN3O4S — CID 68780702

IUPAC2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H38ClN3O4S/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3
InChIKeyIRCMCPXTABZDLO-UHFFFAOYSA-N
MW512.12 g/mol
LogP3.54
Rot. Bonds9

About 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 68780702) has the molecular formula C25H38ClN3O4S and a molecular weight of 512.12 g/mol. Its IUPAC name is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID68780702
Molecular FormulaC25H38ClN3O4S
Molecular Weight512.12 g/mol
Exact Mass511.23
IUPAC Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H38ClN3O4S/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3
InChIKeyIRCMCPXTABZDLO-UHFFFAOYSA-N
XLogP3.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone 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 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (CID 68780702) is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is IRCMCPXTABZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O4S/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3.
What are the key properties of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 512.12 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 68780702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).