2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C25H39ClN4O4S — CID 67454475

IUPAC2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C25H39ClN4O4S/c1-20-5-3-7-23(26)25(20)35(32,33)30-10-4-6-22(30)18-34-19-24(31)29-15-13-28(14-16-29)17-21-8-11-27(2)12-9-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t22-/m0/s1
InChIKeyUDZIPMCJLSTFQW-QFIPXVFZSA-N
MW527.13 g/mol
LogP2.30
Rot. Bonds8

About 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 67454475) has the molecular formula C25H39ClN4O4S and a molecular weight of 527.13 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID67454475
Molecular FormulaC25H39ClN4O4S
Molecular Weight527.13 g/mol
Exact Mass526.24
IUPAC Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C25H39ClN4O4S/c1-20-5-3-7-23(26)25(20)35(32,33)30-10-4-6-22(30)18-34-19-24(31)29-15-13-28(14-16-29)17-21-8-11-27(2)12-9-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t22-/m0/s1
InChIKeyUDZIPMCJLSTFQW-QFIPXVFZSA-N
XLogP2.30
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.13
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 67454475) is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1.
What is the InChIKey of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is UDZIPMCJLSTFQW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39ClN4O4S/c1-20-5-3-7-23(26)25(20)35(32,33)30-10-4-6-22(30)18-34-19-24(31)29-15-13-28(14-16-29)17-21-8-11-27(2)12-9-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 527.13 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67454475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).