N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide

C16H10BrN3O2S — CID 59083357

IUPACN-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)Nc2cnc3c(Br)cccc3c2)cc1
InChIInChI=1S/C16H10BrN3O2S/c1-18-12-5-7-14(8-6-12)23(21,22)20-13-9-11-3-2-4-15(17)16(11)19-10-13/h2-10,20H
InChIKeyBSUSAXMNULXQMF-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.35
Rot. Bonds3

About N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide

N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide (PubChem CID 59083357) has the molecular formula C16H10BrN3O2S and a molecular weight of 388.25 g/mol. Its IUPAC name is N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide
PubChem CID59083357
Molecular FormulaC16H10BrN3O2S
Molecular Weight388.25 g/mol
Exact Mass386.97
IUPAC NameN-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)Nc2cnc3c(Br)cccc3c2)cc1
InChIInChI=1S/C16H10BrN3O2S/c1-18-12-5-7-14(8-6-12)23(21,22)20-13-9-11-3-2-4-15(17)16(11)19-10-13/h2-10,20H
InChIKeyBSUSAXMNULXQMF-UHFFFAOYSA-N
XLogP4.35
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(8-hydroxyquinolin-3-yl)-4-methylbenzenesulfonamide
CID 22674101
ethane;N-quinolin-3-ylbenzenesulfonamide
CID 90950237
N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
CID 156676151
4-bromo-N-(5-bromo-6-chloro-3-pyridinyl)-3-fluorobenzenesulfonamide
CID 105055682
4-propan-2-yloxy-N-quinolin-3-ylbenzenesulfonamide
CID 110730295
4-iodo-3-methyl-N-quinolin-3-ylbenzenesulfonamide
CID 66485889
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzenesulfonamide
CID 39344346
3,4-dimethoxy-N-quinolin-3-ylbenzenesulfonamide
CID 795443
4-bromo-N-(6-chloro-5-methyl-3-pyridinyl)-3-methylbenzenesulfonamide
CID 103744901
4-ethoxy-3-methyl-N-quinolin-3-ylbenzenesulfonamide
CID 66485862
N-(5-bromo-6-chloro-3-pyridinyl)-3,5-difluorobenzenesulfonamide
CID 104826709
5-bromo-N-[4-[4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]phenyl]sulfonylphenyl]-6-chloropyridine-3-sulfonamide
CID 4730144

Frequently Asked Questions

What is the IUPAC name of N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide?
The IUPAC name of N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide (CID 59083357) is N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide.
What is the SMILES notation for N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide?
The canonical SMILES for N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)Nc2cnc3c(Br)cccc3c2)cc1.
What is the InChIKey of N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide?
The InChIKey is BSUSAXMNULXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S/c1-18-12-5-7-14(8-6-12)23(21,22)20-13-9-11-3-2-4-15(17)16(11)19-10-13/h2-10,20H.
What are the key properties of N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide?
N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide has a molecular weight of 388.25 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromoquinolin-3-yl)-4-isocyanobenzenesulfonamide is sourced from PubChem (CID 59083357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).