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

C26H39ClF2N4O4S — CID 91073362

IUPAC2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C26H39ClF2N4O4S/c1-20-4-3-5-23(27)25(20)38(35,36)33-11-8-26(28,29)16-22(33)18-37-19-24(34)32-14-12-31(13-15-32)17-21-6-9-30(2)10-7-21/h3-5,21-22H,6-19H2,1-2H3/t22-/m0/s1
InChIKeyYFZMPONIUZVISS-QFIPXVFZSA-N
MW577.14 g/mol
LogP2.94
Rot. Bonds8

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

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 91073362) has the molecular formula C26H39ClF2N4O4S and a molecular weight of 577.14 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID91073362
Molecular FormulaC26H39ClF2N4O4S
Molecular Weight577.14 g/mol
Exact Mass576.23
IUPAC Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C26H39ClF2N4O4S/c1-20-4-3-5-23(27)25(20)38(35,36)33-11-8-26(28,29)16-22(33)18-37-19-24(34)32-14-12-31(13-15-32)17-21-6-9-30(2)10-7-21/h3-5,21-22H,6-19H2,1-2H3/t22-/m0/s1
InChIKeyYFZMPONIUZVISS-QFIPXVFZSA-N
XLogP2.94
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.14
LogP ≤ 52.94
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)sulfonyl-4,4-difluoropiperidin-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)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 91073362) is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-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)sulfonyl-4,4-difluoropiperidin-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)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCN(C)CC2)CC1.
What is the InChIKey of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is YFZMPONIUZVISS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H39ClF2N4O4S/c1-20-4-3-5-23(27)25(20)38(35,36)33-11-8-26(28,29)16-22(33)18-37-19-24(34)32-14-12-31(13-15-32)17-21-6-9-30(2)10-7-21/h3-5,21-22H,6-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 577.14 g/mol, XLogP of 2.94, 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)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91073362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).