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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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).