N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide

C17H21BrN2O2S — CID 2810825

IUPACN-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ncc(C)cc2Br)cc1
InChIInChI=1S/C17H21BrN2O2S/c1-3-4-5-6-14-7-9-15(10-8-14)23(21,22)20-17-16(18)11-13(2)12-19-17/h7-12H,3-6H2,1-2H3,(H,19,20)
InChIKeyBXTMGGRLCOIKFQ-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.69
Rot. Bonds7

About N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide

N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide (PubChem CID 2810825) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide
PubChem CID2810825
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC NameN-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)Nc2ncc(C)cc2Br)cc1
InChIInChI=1S/C17H21BrN2O2S/c1-3-4-5-6-14-7-9-15(10-8-14)23(21,22)20-17-16(18)11-13(2)12-19-17/h7-12H,3-6H2,1-2H3,(H,19,20)
InChIKeyBXTMGGRLCOIKFQ-UHFFFAOYSA-N
XLogP4.69
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide 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 N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide (CID 2810825) is N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)Nc2ncc(C)cc2Br)cc1.
What is the InChIKey of N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide?
The InChIKey is BXTMGGRLCOIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-3-4-5-6-14-7-9-15(10-8-14)23(21,22)20-17-16(18)11-13(2)12-19-17/h7-12H,3-6H2,1-2H3,(H,19,20).
What are the key properties of N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide?
N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide has a molecular weight of 397.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide is sourced from PubChem (CID 2810825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).