N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide

C17H21BrFN3O3S — CID 167561111

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(F)cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1
InChIInChI=1S/C17H21BrFN3O3S/c1-12-7-14(19)10-15(8-12)26(23,24)21-16-9-13(18)11-20-17(16)25-6-4-5-22(2)3/h7-11,21H,4-6H2,1-3H3
InChIKeyDRBCXOYJLQPZEP-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.42
Rot. Bonds8

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide (PubChem CID 167561111) has the molecular formula C17H21BrFN3O3S and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
PubChem CID167561111
Molecular FormulaC17H21BrFN3O3S
Molecular Weight446.34 g/mol
Exact Mass445.05
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(F)cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1
InChIInChI=1S/C17H21BrFN3O3S/c1-12-7-14(19)10-15(8-12)26(23,24)21-16-9-13(18)11-20-17(16)25-6-4-5-22(2)3/h7-11,21H,4-6H2,1-3H3
InChIKeyDRBCXOYJLQPZEP-UHFFFAOYSA-N
XLogP3.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146211803
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
CID 165373949
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
CID 167553451
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
N-(5-bromo-2-ethoxy-3-pyridinyl)-2,4-difluorobenzenesulfonamide
CID 59860226
N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 165373769
N-(5-bromo-2-methoxy-3-pyridinyl)benzenesulfonamide
CID 59859943
5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
CID 174142636
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide (CID 167561111) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide is Cc1cc(F)cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1.
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide?
The InChIKey is DRBCXOYJLQPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O3S/c1-12-7-14(19)10-15(8-12)26(23,24)21-16-9-13(18)11-20-17(16)25-6-4-5-22(2)3/h7-11,21H,4-6H2,1-3H3.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide has a molecular weight of 446.34 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 167561111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).