4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C23H26BrN5O4S2 — CID 155968933

IUPAC4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C23H26BrN5O4S2/c1-34-15-11-20(28-35(31,32)18-7-5-17(24)6-8-18)23(30)29-13-9-16(10-14-29)22-26-21(27-33-22)19-4-2-3-12-25-19/h2-8,12,16,20,28H,9-11,13-15H2,1H3
InChIKeyXIIWQDRCLFOQBJ-UHFFFAOYSA-N
MW580.53 g/mol
LogP3.70
Rot. Bonds9

About 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 155968933) has the molecular formula C23H26BrN5O4S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID155968933
Molecular FormulaC23H26BrN5O4S2
Molecular Weight580.53 g/mol
Exact Mass579.06
IUPAC Name4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C23H26BrN5O4S2/c1-34-15-11-20(28-35(31,32)18-7-5-17(24)6-8-18)23(30)29-13-9-16(10-14-29)22-26-21(27-33-22)19-4-2-3-12-25-19/h2-8,12,16,20,28H,9-11,13-15H2,1H3
InChIKeyXIIWQDRCLFOQBJ-UHFFFAOYSA-N
XLogP3.70
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide 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-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 155968933) is 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1.
What is the InChIKey of 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is XIIWQDRCLFOQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O4S2/c1-34-15-11-20(28-35(31,32)18-7-5-17(24)6-8-18)23(30)29-13-9-16(10-14-29)22-26-21(27-33-22)19-4-2-3-12-25-19/h2-8,12,16,20,28H,9-11,13-15H2,1H3.
What are the key properties of 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 580.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 155968933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).