4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide

C20H22BrClFN3O3S — CID 11555409

IUPAC4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Br)cc2Cl)(c2ncccc2F)CC1
InChIInChI=1S/C20H22BrClFN3O3S/c1-2-30(28,29)26-10-7-20(8-11-26,18-17(23)4-3-9-24-18)13-25-19(27)15-6-5-14(21)12-16(15)22/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,25,27)
InChIKeyWCVQGHFXLBTTIQ-UHFFFAOYSA-N
MW518.84 g/mol
LogP3.75
Rot. Bonds6

About 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide

4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11555409) has the molecular formula C20H22BrClFN3O3S and a molecular weight of 518.84 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID11555409
Molecular FormulaC20H22BrClFN3O3S
Molecular Weight518.84 g/mol
Exact Mass517.02
IUPAC Name4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Br)cc2Cl)(c2ncccc2F)CC1
InChIInChI=1S/C20H22BrClFN3O3S/c1-2-30(28,29)26-10-7-20(8-11-26,18-17(23)4-3-9-24-18)13-25-19(27)15-6-5-14(21)12-16(15)22/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,25,27)
InChIKeyWCVQGHFXLBTTIQ-UHFFFAOYSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 11555409) is 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Br)cc2Cl)(c2ncccc2F)CC1.
What is the InChIKey of 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is WCVQGHFXLBTTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFN3O3S/c1-2-30(28,29)26-10-7-20(8-11-26,18-17(23)4-3-9-24-18)13-25-19(27)15-6-5-14(21)12-16(15)22/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,25,27).
What are the key properties of 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 518.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11555409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).