N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide

C17H18BrFN4O3S — CID 165373949

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)ccc1F
InChIInChI=1S/C17H18BrFN4O3S/c1-20-15-10-13(5-6-14(15)19)27(24,25)22-16-9-12(18)11-21-17(16)26-8-4-7-23(2)3/h5-6,9-11,22H,4,7-8H2,2-3H3
InChIKeyROLIOCGKHPXHHS-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.67
Rot. Bonds8

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide (PubChem CID 165373949) has the molecular formula C17H18BrFN4O3S and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
PubChem CID165373949
Molecular FormulaC17H18BrFN4O3S
Molecular Weight457.33 g/mol
Exact Mass456.03
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)ccc1F
InChIInChI=1S/C17H18BrFN4O3S/c1-20-15-10-13(5-6-14(15)19)27(24,25)22-16-9-12(18)11-21-17(16)26-8-4-7-23(2)3/h5-6,9-11,22H,4,7-8H2,2-3H3
InChIKeyROLIOCGKHPXHHS-UHFFFAOYSA-N
XLogP3.67
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
CID 167553451
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
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-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
N-(5-bromo-2-ethoxy-3-pyridinyl)-2,4-difluorobenzenesulfonamide
CID 59860226
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
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-fluorophenyl)-6-(methylamino)pyridine-3-sulfonamide
CID 62146982

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide (CID 165373949) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide is [C-]#[N+]c1cc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)ccc1F.
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide?
The InChIKey is ROLIOCGKHPXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O3S/c1-20-15-10-13(5-6-14(15)19)27(24,25)22-16-9-12(18)11-21-17(16)26-8-4-7-23(2)3/h5-6,9-11,22H,4,7-8H2,2-3H3.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-fluoro-3-isocyanobenzenesulfonamide has a molecular weight of 457.33 g/mol, XLogP of 3.67, 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]-4-fluoro-3-isocyanobenzenesulfonamide is sourced from PubChem (CID 165373949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).