5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide

C12H12ClN3O3S2 — CID 91100992

IUPAC5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1cc(Cl)ccc1S
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/h3-6,20H,1-2H3,(H,14,16)
InChIKeyDARMTHMMKJPWOV-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.54
Rot. Bonds4

About 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide

5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide (PubChem CID 91100992) has the molecular formula C12H12ClN3O3S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide
PubChem CID91100992
Molecular FormulaC12H12ClN3O3S2
Molecular Weight345.83 g/mol
Exact Mass345.00
IUPAC Name5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide
SMILESCOc1nc(C)cnc1NS(=O)(=O)c1cc(Cl)ccc1S
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/h3-6,20H,1-2H3,(H,14,16)
InChIKeyDARMTHMMKJPWOV-UHFFFAOYSA-N
XLogP2.54
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide (CID 91100992) is 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide is COc1nc(C)cnc1NS(=O)(=O)c1cc(Cl)ccc1S.
What is the InChIKey of 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide?
The InChIKey is DARMTHMMKJPWOV-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/h3-6,20H,1-2H3,(H,14,16).
What are the key properties of 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide?
5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide has a molecular weight of 345.83 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methoxy-5-methylpyrazin-2-yl)-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 91100992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).