N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide

C12H11Br2N3O2S — CID 169488185

IUPACN-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide
SMILESC=C1C=CCC(S(=O)(=O)Nc2ncc(Br)nc2Br)=C1C
InChIInChI=1S/C12H11Br2N3O2S/c1-7-4-3-5-9(8(7)2)20(18,19)17-12-11(14)16-10(13)6-15-12/h3-4,6H,1,5H2,2H3,(H,15,17)
InChIKeyPDNKOXVJSRSVCP-UHFFFAOYSA-N
MW421.11 g/mol
LogP3.53
Rot. Bonds3

About N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide

N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide (PubChem CID 169488185) has the molecular formula C12H11Br2N3O2S and a molecular weight of 421.11 g/mol. Its IUPAC name is N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide
PubChem CID169488185
Molecular FormulaC12H11Br2N3O2S
Molecular Weight421.11 g/mol
Exact Mass418.89
IUPAC NameN-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide
SMILESC=C1C=CCC(S(=O)(=O)Nc2ncc(Br)nc2Br)=C1C
InChIInChI=1S/C12H11Br2N3O2S/c1-7-4-3-5-9(8(7)2)20(18,19)17-12-11(14)16-10(13)6-15-12/h3-4,6H,1,5H2,2H3,(H,15,17)
InChIKeyPDNKOXVJSRSVCP-UHFFFAOYSA-N
XLogP3.53
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.11
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide?
The IUPAC name of N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide (CID 169488185) is N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide.
What is the SMILES notation for N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide?
The canonical SMILES for N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide is C=C1C=CCC(S(=O)(=O)Nc2ncc(Br)nc2Br)=C1C.
What is the InChIKey of N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide?
The InChIKey is PDNKOXVJSRSVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O2S/c1-7-4-3-5-9(8(7)2)20(18,19)17-12-11(14)16-10(13)6-15-12/h3-4,6H,1,5H2,2H3,(H,15,17).
What are the key properties of N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide?
N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide has a molecular weight of 421.11 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromopyrazin-2-yl)-2-methyl-3-methylidenecyclohexa-1,4-diene-1-sulfonamide is sourced from PubChem (CID 169488185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).