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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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).