2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide

C20H27ClF2N2O4S — CID 16679174

IUPAC2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCCO2)CC1
InChIInChI=1S/C20H27ClF2N2O4S/c1-2-30(27,28)25-9-7-20(8-10-25,12-14-4-3-11-29-14)13-24-19(26)17-15(22)5-6-16(23)18(17)21/h5-6,14H,2-4,7-13H2,1H3,(H,24,26)
InChIKeyWFCFVOMKXMKGTH-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.35
Rot. Bonds7

About 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide

2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide (PubChem CID 16679174) has the molecular formula C20H27ClF2N2O4S and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
PubChem CID16679174
Molecular FormulaC20H27ClF2N2O4S
Molecular Weight464.96 g/mol
Exact Mass464.13
IUPAC Name2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCCO2)CC1
InChIInChI=1S/C20H27ClF2N2O4S/c1-2-30(27,28)25-9-7-20(8-10-25,12-14-4-3-11-29-14)13-24-19(26)17-15(22)5-6-16(23)18(17)21/h5-6,14H,2-4,7-13H2,1H3,(H,24,26)
InChIKeyWFCFVOMKXMKGTH-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
CID 16679274
2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride
CID 44564758
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
CID 11554632
2-chloro-6-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110731260
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802496
4-chloro-2-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 42950494
N-(4-fluorophenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
CID 45205523
2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
CID 59164303
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyridine-3-carboxamide
CID 172670300
2-methoxy-N-[[1-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-phenylpiperidin-4-yl]methyl]benzamide
CID 58596000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The IUPAC name of 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide (CID 16679174) is 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCCO2)CC1.
What is the InChIKey of 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The InChIKey is WFCFVOMKXMKGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2N2O4S/c1-2-30(27,28)25-9-7-20(8-10-25,12-14-4-3-11-29-14)13-24-19(26)17-15(22)5-6-16(23)18(17)21/h5-6,14H,2-4,7-13H2,1H3,(H,24,26).
What are the key properties of 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide has a molecular weight of 464.96 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-ethylsulfonyl-4-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide is sourced from PubChem (CID 16679174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).