N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

C21H24BrFN2O4S — CID 60511421

IUPACN-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCCOc1ccccc1Br)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24BrFN2O4S/c22-19-4-1-2-5-20(19)29-15-3-6-21(26)25-13-11-17(12-14-25)24-30(27,28)18-9-7-16(23)8-10-18/h1-2,4-5,7-10,17,24H,3,6,11-15H2
InChIKeyQTWZXJPKZGSWDI-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.72
Rot. Bonds8

About N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 60511421) has the molecular formula C21H24BrFN2O4S and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID60511421
Molecular FormulaC21H24BrFN2O4S
Molecular Weight499.40 g/mol
Exact Mass498.06
IUPAC NameN-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(CCCOc1ccccc1Br)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24BrFN2O4S/c22-19-4-1-2-5-20(19)29-15-3-6-21(26)25-13-11-17(12-14-25)24-30(27,28)18-9-7-16(23)8-10-18/h1-2,4-5,7-10,17,24H,3,6,11-15H2
InChIKeyQTWZXJPKZGSWDI-UHFFFAOYSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[4-(2-methylphenoxy)butanoyl]piperidin-4-yl]benzenesulfonamide
CID 108565478
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734
N-[1-(4-aminobutanoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide;hydrochloride
CID 119294498
3-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119559885
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108565354
N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34346590
N-[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823527
N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823739
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
1-(4-aminopiperidin-1-yl)-3-(2-bromophenoxy)propan-1-one
CID 119372982
4-bromo-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563657
4-fluoro-N-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]benzenesulfonamide
CID 60511265

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 60511421) is N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is O=C(CCCOc1ccccc1Br)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is QTWZXJPKZGSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O4S/c22-19-4-1-2-5-20(19)29-15-3-6-21(26)25-13-11-17(12-14-25)24-30(27,28)18-9-7-16(23)8-10-18/h1-2,4-5,7-10,17,24H,3,6,11-15H2.
What are the key properties of N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 499.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-bromophenoxy)butanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 60511421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).