2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

C26H31ClF2N2O4S — CID 110080592

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C26H31ClF2N2O4S/c1-19-13-22(5-6-24(19)27)35-18-26(17-25(32)30-9-3-2-4-10-30)7-11-31(12-8-26)36(33,34)23-15-20(28)14-21(29)16-23/h5-6,13-16H,2-4,7-12,17-18H2,1H3
InChIKeyQWXCZQJVOUQWIL-UHFFFAOYSA-N
MW541.06 g/mol
LogP5.18
Rot. Bonds7

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080592) has the molecular formula C26H31ClF2N2O4S and a molecular weight of 541.06 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080592
Molecular FormulaC26H31ClF2N2O4S
Molecular Weight541.06 g/mol
Exact Mass540.17
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl
InChIInChI=1S/C26H31ClF2N2O4S/c1-19-13-22(5-6-24(19)27)35-18-26(17-25(32)30-9-3-2-4-10-30)7-11-31(12-8-26)36(33,34)23-15-20(28)14-21(29)16-23/h5-6,13-16H,2-4,7-12,17-18H2,1H3
InChIKeyQWXCZQJVOUQWIL-UHFFFAOYSA-N
XLogP5.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080569
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080555
2-[4-[(4-chlorophenoxy)methyl]-1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080660
2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080592) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone is Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is QWXCZQJVOUQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N2O4S/c1-19-13-22(5-6-24(19)27)35-18-26(17-25(32)30-9-3-2-4-10-30)7-11-31(12-8-26)36(33,34)23-15-20(28)14-21(29)16-23/h5-6,13-16H,2-4,7-12,17-18H2,1H3.
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 541.06 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).