4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide

C10H8BrN3O2S — CID 669303

IUPAC4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN3O2S/c11-9-1-3-10(4-2-9)17(15,16)14(7-5-12)8-6-13/h1-4H,7-8H2
InChIKeyFOIXDSMQOXIHQQ-UHFFFAOYSA-N
MW314.16 g/mol
LogP1.49
Rot. Bonds4

About 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide

4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide (PubChem CID 669303) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide
PubChem CID669303
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC Name4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN3O2S/c11-9-1-3-10(4-2-9)17(15,16)14(7-5-12)8-6-13/h1-4H,7-8H2
InChIKeyFOIXDSMQOXIHQQ-UHFFFAOYSA-N
XLogP1.49
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-N,N-dimethylbenzenesulphonamide
CID 12818
1-(4-Bromobenzene-1-sulfonyl)pyrrolidine
CID 738618
1-(4-Bromophenyl)sulfonylazepane
CID 710726
4-Bromo-N-isopropylbenzenesulphonamide
CID 121253
4-Bromo-N-propylbenzenesulfonamide
CID 77027
1-((4-Bromophenyl)sulfonyl)piperidine
CID 95051
1-(4-Bromophenylsulfonyl)-4-methylpiperazine
CID 710729
3-Bromo-N,N-dimethylbenzenesulfonamide
CID 7129845
N-(2-Azepan-1-yl-ethyl)-4-bromo-N-methyl-benzenesulfonamide
CID 10595615
4-Bromo-N-(2-diethylamino-ethyl)-benzenesulfonamide
CID 4879851
Benzenesulfonamide, p-bromo-N-ethyl-
CID 74803
4-Bromo-N-2-propen-1-ylbenzenesulfonamide
CID 120388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide (CID 669303) is 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide is N#CCN(CC#N)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide?
The InChIKey is FOIXDSMQOXIHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c11-9-1-3-10(4-2-9)17(15,16)14(7-5-12)8-6-13/h1-4H,7-8H2.
What are the key properties of 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide?
4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide has a molecular weight of 314.16 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 669303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).