N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C11H14BrN3O2S2 — CID 113295109

IUPACN-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCC(C)(CBr)CNS(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C11H14BrN3O2S2/c1-11(2,6-12)7-13-19(16,17)9-5-3-4-8-10(9)15-18-14-8/h3-5,13H,6-7H2,1-2H3
InChIKeyNBFRRSNXHAWCOL-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.11
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 113295109) has the molecular formula C11H14BrN3O2S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID113295109
Molecular FormulaC11H14BrN3O2S2
Molecular Weight364.29 g/mol
Exact Mass362.97
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCC(C)(CBr)CNS(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C11H14BrN3O2S2/c1-11(2,6-12)7-13-19(16,17)9-5-3-4-8-10(9)15-18-14-8/h3-5,13H,6-7H2,1-2H3
InChIKeyNBFRRSNXHAWCOL-UHFFFAOYSA-N
XLogP3.11
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2-methylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 113271905
N-(1-bromo-2-methylbutan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 114293874
N-[1-bromo-2-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 107868251
N-[2-methyl-3-(methylamino)propyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 115302795
N-(3-bromo-2,2-dimethylpropyl)naphthalene-1-sulfonamide
CID 114795680
2-bromo-N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365251
N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
CID 115365244
N-(4-iodobutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106846635
N-[[2-(bromomethyl)cyclopentyl]methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 114295341
N-[(E)-4-chlorobut-2-enyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 81429633
N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365229
N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106170260

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 113295109) is N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CC(C)(CBr)CNS(=O)(=O)c1cccc2c1N=S=N2.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is NBFRRSNXHAWCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S2/c1-11(2,6-12)7-13-19(16,17)9-5-3-4-8-10(9)15-18-14-8/h3-5,13H,6-7H2,1-2H3.
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 364.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 113295109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).