N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen

C17H21BrN4O3S — CID 167553451

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
SMILES[C-]#[N+]c1cccc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1.[H][H]
InChIInChI=1S/C17H19BrN4O3S.H2/c1-19-14-6-4-7-15(11-14)26(23,24)21-16-10-13(18)12-20-17(16)25-9-5-8-22(2)3;/h4,6-7,10-12,21H,5,8-9H2,2-3H3;1H
InChIKeyCRYDDWZKLPTYBG-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.77
Rot. Bonds8

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen (PubChem CID 167553451) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
PubChem CID167553451
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen
SMILES[C-]#[N+]c1cccc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1.[H][H]
InChIInChI=1S/C17H19BrN4O3S.H2/c1-19-14-6-4-7-15(11-14)26(23,24)21-16-10-13(18)12-20-17(16)25-9-5-8-22(2)3;/h4,6-7,10-12,21H,5,8-9H2,2-3H3;1H
InChIKeyCRYDDWZKLPTYBG-UHFFFAOYSA-N
XLogP3.77
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.77
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]-4-fluoro-3-isocyanobenzenesulfonamide
CID 165373949
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)benzenesulfonamide
CID 59859943
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
5-bromo-2-[3-(dimethylamino)propoxy]-N-pyridin-3-ylsulfanylpyridin-3-amine
CID 174142636
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
3-bromo-N-(2-ethoxy-3-pyridinyl)benzenesulfonamide
CID 47310443
S-[2-[6-[[3-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 58896377
N-[5-bromo-2-(methylamino)-3-pyridinyl]benzenesulfonamide
CID 66800730

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen (CID 167553451) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen is [C-]#[N+]c1cccc(S(=O)(=O)Nc2cc(Br)cnc2OCCCN(C)C)c1.[H][H].
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen?
The InChIKey is CRYDDWZKLPTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3S.H2/c1-19-14-6-4-7-15(11-14)26(23,24)21-16-10-13(18)12-20-17(16)25-9-5-8-22(2)3;/h4,6-7,10-12,21H,5,8-9H2,2-3H3;1H.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-isocyanobenzenesulfonamide;molecular hydrogen has a molecular weight of 441.35 g/mol, XLogP of 3.77, 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-isocyanobenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 167553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).