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

C12H9BrN4O2S2 — CID 82864059

IUPACN-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESNc1ccc(NS(=O)(=O)c2cccc3c2N=S=N3)cc1Br
InChIInChI=1S/C12H9BrN4O2S2/c13-8-6-7(4-5-9(8)14)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H,14H2
InChIKeyJRNBIHDTXRNJKV-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.56
Rot. Bonds3

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

N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 82864059) has the molecular formula C12H9BrN4O2S2 and a molecular weight of 385.27 g/mol. Its IUPAC name is N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID82864059
Molecular FormulaC12H9BrN4O2S2
Molecular Weight385.27 g/mol
Exact Mass383.94
IUPAC NameN-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESNc1ccc(NS(=O)(=O)c2cccc3c2N=S=N3)cc1Br
InChIInChI=1S/C12H9BrN4O2S2/c13-8-6-7(4-5-9(8)14)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H,14H2
InChIKeyJRNBIHDTXRNJKV-UHFFFAOYSA-N
XLogP3.56
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide with MolForge

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Related Compounds

N-(4-amino-3-bromophenyl)-3-methylbenzenesulfonamide
CID 82861740
N-(4-amino-3-bromophenyl)-2,5-difluorobenzenesulfonamide
CID 82862185
2-amino-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775446
N-(4-amino-3-bromophenyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105399595
1-amino-2-bromo-4-(dimethylsulfamoylamino)benzene
CID 82862036
N-(4-amino-3-bromophenyl)-4-chlorobenzenesulfonamide
CID 82861438
2-bromo-4-N-(methylsulfamoyl)benzene-1,4-diamine
CID 114804926
4-amino-3-bromo-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775504
N-(4-amino-3-bromophenyl)-1H-pyrazole-4-sulfonamide
CID 82861812
N-(4-amino-3-bromophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313893
N-(3-amino-4-bromophenyl)-2-cyano-3-fluorobenzenesulfonamide
CID 79753588
2-amino-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 24707503

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 82864059) is N-(4-amino-3-bromophenyl)-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-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is Nc1ccc(NS(=O)(=O)c2cccc3c2N=S=N3)cc1Br.
What is the InChIKey of N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is JRNBIHDTXRNJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S2/c13-8-6-7(4-5-9(8)14)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H,14H2.
What are the key properties of N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 385.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-bromophenyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 82864059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).