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

C25H38ClN3O4S — CID 67457225

IUPAC2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1COCC(=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/t22-/m0/s1
InChIKeyIRCMCPXTABZDLO-QFIPXVFZSA-N
MW512.12 g/mol
LogP3.54
Rot. Bonds9

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

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 67457225) has the molecular formula C25H38ClN3O4S and a molecular weight of 512.12 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID67457225
Molecular FormulaC25H38ClN3O4S
Molecular Weight512.12 g/mol
Exact Mass511.23
IUPAC Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1COCC(=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/t22-/m0/s1
InChIKeyIRCMCPXTABZDLO-QFIPXVFZSA-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

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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-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone (CID 67457225) is 2-[[(2S)-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-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-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)N1CCC[C@H]1COCC(=O)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is IRCMCPXTABZDLO-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone?
2-[[(2S)-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-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 67457225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).