3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C12H12ClN3O3S2 — CID 87953500

IUPAC3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H12ClN3O3S2/c1-7-6-14-11(12(15-7)19-2)16-21(17,18)10-5-8(13)3-4-9(10)20/h3,5-6H,4H2,1-2H3,(H,14,16)
InChIKeyNBNHWTAZTIGFTQ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.32
Rot. Bonds4

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

3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87953500) has the molecular formula C12H12ClN3O3S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87953500
Molecular FormulaC12H12ClN3O3S2
Molecular Weight345.83 g/mol
Exact Mass345.00
IUPAC Name3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C12H12ClN3O3S2/c1-7-6-14-11(12(15-7)19-2)16-21(17,18)10-5-8(13)3-4-9(10)20/h3,5-6H,4H2,1-2H3,(H,14,16)
InChIKeyNBNHWTAZTIGFTQ-UHFFFAOYSA-N
XLogP2.32
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87953500) is 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COc1nc(C)cnc1NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is NBNHWTAZTIGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S2/c1-7-6-14-11(12(15-7)19-2)16-21(17,18)10-5-8(13)3-4-9(10)20/h3,5-6H,4H2,1-2H3,(H,14,16).
What are the key properties of 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 345.83 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87953500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).