2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C21H24ClF2N3O3S — CID 11155673

IUPAC2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H24ClF2N3O3S/c1-2-13-31(29,30)27-11-8-21(9-12-27,17-5-3-4-10-25-17)14-26-20(28)18-15(23)6-7-16(24)19(18)22/h3-7,10H,2,8-9,11-14H2,1H3,(H,26,28)
InChIKeyBSPZHFDHGKCMQE-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.52
Rot. Bonds7

About 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11155673) has the molecular formula C21H24ClF2N3O3S and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11155673
Molecular FormulaC21H24ClF2N3O3S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H24ClF2N3O3S/c1-2-13-31(29,30)27-11-8-21(9-12-27,17-5-3-4-10-25-17)14-26-20(28)18-15(23)6-7-16(24)19(18)22/h3-7,10H,2,8-9,11-14H2,1H3,(H,26,28)
InChIKeyBSPZHFDHGKCMQE-UHFFFAOYSA-N
XLogP3.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.52
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-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11155673) is 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is BSPZHFDHGKCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S/c1-2-13-31(29,30)27-11-8-21(9-12-27,17-5-3-4-10-25-17)14-26-20(28)18-15(23)6-7-16(24)19(18)22/h3-7,10H,2,8-9,11-14H2,1H3,(H,26,28).
What are the key properties of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 471.96 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11155673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).