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

C21H25Cl2F2N3O3S — CID 44564758

IUPAC2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1.Cl
InChIInChI=1S/C21H24ClF2N3O3S.ClH/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);1H
InChIKeyOFOFHUMCIWCSNQ-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.94
Rot. Bonds7

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

2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride (PubChem CID 44564758) has the molecular formula C21H25Cl2F2N3O3S and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride
PubChem CID44564758
Molecular FormulaC21H25Cl2F2N3O3S
Molecular Weight508.42 g/mol
Exact Mass507.10
IUPAC Name2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1.Cl
InChIInChI=1S/C21H24ClF2N3O3S.ClH/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);1H
InChIKeyOFOFHUMCIWCSNQ-UHFFFAOYSA-N
XLogP3.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.94
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

N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 44565261
3-methyl-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
CID 44565260
(2-chlorophenyl)methyl N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 57430060
2-chloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]-3,6-difluorobenzamide
CID 11554632
methyl 2-[4-[[(2,4-dichlorobenzoyl)amino]methyl]-4-pyridin-2-ylpiperidin-1-yl]sulfonylacetate
CID 57430076
2,4-dichloro-N-[[1-(3-fluoroazetidin-1-yl)sulfonyl-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide
CID 59003515
2-chloro-4-methyl-N-[[4-(3-methyl-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide;ethane
CID 143116417
N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide
CID 59003504
N-[[4-(6-methoxy-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 44565252
2,4-dichloro-N-[(1S)-1-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
CID 11503999
2-chloro-N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-3,6-difluorobenzamide
CID 16679274
2-(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)propan-2-amine
CID 59003529

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;hydrochloride?
The IUPAC name of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride (CID 44564758) is 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride?
The canonical SMILES for 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride is CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1.Cl.
What is the InChIKey of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride?
The InChIKey is OFOFHUMCIWCSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O3S.ClH/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);1H.
What are the key properties of 2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride?
2-chloro-3,6-difluoro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide;hydrochloride has a molecular weight of 508.42 g/mol, XLogP of 3.94, 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;hydrochloride is sourced from PubChem (CID 44564758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).