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

C21H29ClF2N2O4S — CID 16679274

IUPAC2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCOCC2)CC1
InChIInChI=1S/C21H29ClF2N2O4S/c1-2-31(28,29)26-9-7-21(8-10-26,13-15-5-11-30-12-6-15)14-25-20(27)18-16(23)3-4-17(24)19(18)22/h3-4,15H,2,5-14H2,1H3,(H,25,27)
InChIKeyYDBCMASJOJCAHW-UHFFFAOYSA-N
MW478.99 g/mol
LogP3.60
Rot. Bonds7

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

2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide (PubChem CID 16679274) has the molecular formula C21H29ClF2N2O4S and a molecular weight of 478.99 g/mol. Its IUPAC name is 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
PubChem CID16679274
Molecular FormulaC21H29ClF2N2O4S
Molecular Weight478.99 g/mol
Exact Mass478.15
IUPAC Name2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCOCC2)CC1
InChIInChI=1S/C21H29ClF2N2O4S/c1-2-31(28,29)26-9-7-21(8-10-26,13-15-5-11-30-12-6-15)14-25-20(27)18-16(23)3-4-17(24)19(18)22/h3-4,15H,2,5-14H2,1H3,(H,25,27)
InChIKeyYDBCMASJOJCAHW-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.60
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-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
CID 16679174
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
2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-propylsulfonylcyclohexyl]methyl]benzamide
CID 15951943
2,4-dichloro-N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]benzamide
CID 143467111
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2-chloro-N-[[4-(cyclopropylmethyl)-1-methylpiperidin-4-yl]methyl]-4-methylbenzamide;ethynol;propane
CID 143210765
2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
CID 59164303
5-chloro-2-fluoro-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 18150722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The IUPAC name of 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide (CID 16679274) is 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(CC2CCOCC2)CC1.
What is the InChIKey of 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
The InChIKey is YDBCMASJOJCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClF2N2O4S/c1-2-31(28,29)26-9-7-21(8-10-26,13-15-5-11-30-12-6-15)14-25-20(27)18-16(23)3-4-17(24)19(18)22/h3-4,15H,2,5-14H2,1H3,(H,25,27).
What are the key properties of 2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide?
2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide has a molecular weight of 478.99 g/mol, XLogP of 3.60, 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-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide is sourced from PubChem (CID 16679274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).