N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C11H9BrClN3O3S2 — CID 87954034

IUPACN-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(12)15-11)16-21(17,18)8-4-6(13)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16)
InChIKeyMUSYTCWMOHKNHG-UHFFFAOYSA-N
MW410.70 g/mol
LogP2.77
Rot. Bonds4

About N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87954034) has the molecular formula C11H9BrClN3O3S2 and a molecular weight of 410.70 g/mol. Its IUPAC name is N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87954034
Molecular FormulaC11H9BrClN3O3S2
Molecular Weight410.70 g/mol
Exact Mass408.90
IUPAC NameN-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(12)15-11)16-21(17,18)8-4-6(13)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16)
InChIKeyMUSYTCWMOHKNHG-UHFFFAOYSA-N
XLogP2.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-3-methoxypyrazin-2-yl)-3-methyl-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 17956015
5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-5-chloro-2H-thiophene-2-sulfonamide
CID 17956016
N-[5-bromo-3-(2-methoxyethoxy)pyrazin-2-yl]-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 17956022
3-bromo-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87952977
5-bromo-N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953066
N-(5-bromo-3-ethoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953075
3-chloro-N-(3,5-dibromopyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953160
N-(5-bromo-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953247
3-chloro-N-(6-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953301
3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953500
3-chloro-N-(5-chloro-3-methoxypyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87953549
N-(5-bromo-3-methoxypyrazin-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonamide
CID 87953699

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87954034) is N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(Br)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is MUSYTCWMOHKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O3S2/c1-19-11-10(14-5-9(12)15-11)16-21(17,18)8-4-6(13)2-3-7(8)20/h2,4-5H,3H2,1H3,(H,14,16).
What are the key properties of N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 410.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methoxypyrazin-2-yl)-3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87954034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).