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

C11H10BrN3O2S — CID 65480598

IUPAC4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H10BrN3O2S/c12-9-10-1-3-11(4-2-10)18(16,17)15(7-5-13)8-6-14/h1-4H,7-9H2
InChIKeyJYVWMFKMDNGVLZ-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.62
Rot. Bonds5

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

4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide (PubChem CID 65480598) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide
PubChem CID65480598
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESN#CCN(CC#N)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H10BrN3O2S/c12-9-10-1-3-11(4-2-10)18(16,17)15(7-5-13)8-6-14/h1-4H,7-9H2
InChIKeyJYVWMFKMDNGVLZ-UHFFFAOYSA-N
XLogP1.62
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 65479793
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
CID 29050568
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 65482594
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
CID 94695842
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
CID 65481779
4-(bromomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 65481019
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide (CID 65480598) is 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide is N#CCN(CC#N)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide?
The InChIKey is JYVWMFKMDNGVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c12-9-10-1-3-11(4-2-10)18(16,17)15(7-5-13)8-6-14/h1-4H,7-9H2.
What are the key properties of 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide?
4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide has a molecular weight of 328.19 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 65480598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).