5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide

C12H14BrN5O2S — CID 62164035

IUPAC5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide
SMILESCCCNc1ncc(Br)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H14BrN5O2S/c1-2-5-16-12-11(8-10(13)9-17-12)21(19,20)18(6-3-14)7-4-15/h8-9H,2,5-7H2,1H3,(H,16,17)
InChIKeySPBYRKGMZGUSRW-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.70
Rot. Bonds7

About 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide

5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide (PubChem CID 62164035) has the molecular formula C12H14BrN5O2S and a molecular weight of 372.25 g/mol. Its IUPAC name is 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide
PubChem CID62164035
Molecular FormulaC12H14BrN5O2S
Molecular Weight372.25 g/mol
Exact Mass371.01
IUPAC Name5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide
SMILESCCCNc1ncc(Br)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C12H14BrN5O2S/c1-2-5-16-12-11(8-10(13)9-17-12)21(19,20)18(6-3-14)7-4-15/h8-9H,2,5-7H2,1H3,(H,16,17)
InChIKeySPBYRKGMZGUSRW-UHFFFAOYSA-N
XLogP1.70
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-N-(2-methylbutan-2-yl)-2-(propylamino)pyridine-3-sulfonamide
CID 63963344
5-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(propylamino)pyridine-3-sulfonamide
CID 79377760
5-bromo-N-(2-hydroxypropyl)-N-methyl-2-(propylamino)pyridine-3-sulfonamide
CID 62336097
5-bromo-N-(1-methoxypropan-2-yl)-N-methyl-2-(propylamino)pyridine-3-sulfonamide
CID 62158891
5-bromo-N-methyl-N-(2-methylbutyl)-2-(propylamino)pyridine-3-sulfonamide
CID 62143796
5-bromo-N-(2-cyanoethyl)-2-(ethylamino)-N-methylpyridine-3-sulfonamide
CID 55044408
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-(methylamino)pyridine-3-sulfonamide
CID 62159191
5-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-(propylamino)pyridine-3-sulfonamide
CID 62152814
5-bromo-N,N-diethyl-2-hydrazinylpyridine-3-sulfonamide
CID 61298909
5-bromo-N-(2,2-dimethylbutyl)-2-(propylamino)pyridine-3-sulfonamide
CID 103464359
5-bromo-2-(ethylamino)-N-(2-hydroxyethyl)-N-propylpyridine-3-sulfonamide
CID 62157146
5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 62159278

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide (CID 62164035) is 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide is CCCNc1ncc(Br)cc1S(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide?
The InChIKey is SPBYRKGMZGUSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2S/c1-2-5-16-12-11(8-10(13)9-17-12)21(19,20)18(6-3-14)7-4-15/h8-9H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide?
5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide has a molecular weight of 372.25 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-bis(cyanomethyl)-2-(propylamino)pyridine-3-sulfonamide is sourced from PubChem (CID 62164035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).