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

C9H10BrN3O2S2 — CID 80669105

IUPACN-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C9H10BrN3O2S2/c1-13(6-5-10)17(14,15)8-4-2-3-7-9(8)12-16-11-7/h2-4H,5-6H2,1H3
InChIKeyWHKYUSZNAGHGKB-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.43
Rot. Bonds4

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

N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 80669105) has the molecular formula C9H10BrN3O2S2 and a molecular weight of 336.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID80669105
Molecular FormulaC9H10BrN3O2S2
Molecular Weight336.24 g/mol
Exact Mass334.94
IUPAC NameN-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCN(CCBr)S(=O)(=O)c1cccc2c1N=S=N2
InChIInChI=1S/C9H10BrN3O2S2/c1-13(6-5-10)17(14,15)8-4-2-3-7-9(8)12-16-11-7/h2-4H,5-6H2,1H3
InChIKeyWHKYUSZNAGHGKB-UHFFFAOYSA-N
XLogP2.43
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 80673787
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-cyclobutyl-N-(3-hydroxypropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 102847607
N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide
CID 106441691
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
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
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-[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-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
CID 106441867
1-N,5-N-dimethyl-1-N,5-N-dipropylnaphthalene-1,5-disulfonamide
CID 54492944
N-(2-aminoethyl)-N-methyl-1-oxo-1,3-benzothiazole-7-sulfonamide
CID 139930843
N-[2-(2-bromoethoxy)ethyl]-2-fluoro-N-methylbenzenesulfonamide
CID 114242897

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 80669105) is N-(2-bromoethyl)-N-methyl-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-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is CN(CCBr)S(=O)(=O)c1cccc2c1N=S=N2.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is WHKYUSZNAGHGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S2/c1-13(6-5-10)17(14,15)8-4-2-3-7-9(8)12-16-11-7/h2-4H,5-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 336.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 80669105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).