N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C17H18Cl2N6O3S2 — CID 11785105

IUPACN-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(SCC(N)c2nccn2C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N6O3S2/c1-25-7-6-21-16(25)11(20)9-29-13-8-22-15(17(23-13)28-2)24-30(26,27)12-5-3-4-10(18)14(12)19/h3-8,11H,9,20H2,1-2H3,(H,22,24)
InChIKeyBTWXGNKVCOKWHW-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.12
Rot. Bonds8

About N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 11785105) has the molecular formula C17H18Cl2N6O3S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
PubChem CID11785105
Molecular FormulaC17H18Cl2N6O3S2
Molecular Weight489.41 g/mol
Exact Mass488.03
IUPAC NameN-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(SCC(N)c2nccn2C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N6O3S2/c1-25-7-6-21-16(25)11(20)9-29-13-8-22-15(17(23-13)28-2)24-30(26,27)12-5-3-4-10(18)14(12)19/h3-8,11H,9,20H2,1-2H3,(H,22,24)
InChIKeyBTWXGNKVCOKWHW-UHFFFAOYSA-N
XLogP3.12
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 11785105) is N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is COc1nc(SCC(N)c2nccn2C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is BTWXGNKVCOKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3S2/c1-25-7-6-21-16(25)11(20)9-29-13-8-22-15(17(23-13)28-2)24-30(26,27)12-5-3-4-10(18)14(12)19/h3-8,11H,9,20H2,1-2H3,(H,22,24).
What are the key properties of N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 489.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 11785105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).