3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide

C21H25BrFN3O3S — CID 55960822

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25BrFN3O3S/c22-17-3-7-20(8-4-17)30(28,29)24-12-9-21(27)25-19-10-13-26(14-11-19)15-16-1-5-18(23)6-2-16/h1-8,19,24H,9-15H2,(H,25,27)
InChIKeyKJMVRAFPUBTDQN-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.04
Rot. Bonds8

About 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 55960822) has the molecular formula C21H25BrFN3O3S and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID55960822
Molecular FormulaC21H25BrFN3O3S
Molecular Weight498.42 g/mol
Exact Mass497.08
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25BrFN3O3S/c22-17-3-7-20(8-4-17)30(28,29)24-12-9-21(27)25-19-10-13-26(14-11-19)15-16-1-5-18(23)6-2-16/h1-8,19,24H,9-15H2,(H,25,27)
InChIKeyKJMVRAFPUBTDQN-UHFFFAOYSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 26691417
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide
CID 119899083
N-(1-benzylpiperidin-4-yl)-3-(pyridin-3-ylsulfonylamino)propanamide
CID 39895873
4-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]butanamide;dihydrochloride
CID 119899114
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55961209
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55959805
7-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]heptanamide
CID 119899075
3-[(4-bromophenyl)sulfonylamino]-N-cyclopropyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26426569
4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 60550207
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 52665329
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55959421
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959675

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide (CID 55960822) is 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is KJMVRAFPUBTDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O3S/c22-17-3-7-20(8-4-17)30(28,29)24-12-9-21(27)25-19-10-13-26(14-11-19)15-16-1-5-18(23)6-2-16/h1-8,19,24H,9-15H2,(H,25,27).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 498.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 55960822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).