benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate

C20H17Cl2N3O5S — CID 10983695

IUPACbenzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
SMILESCS(=O)(=O)Nc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H17Cl2N3O5S/c1-31(28,29)24-15-9-5-8-14(10-15)17-18(21)23-19(22)20(27)25(17)11-16(26)30-12-13-6-3-2-4-7-13/h2-10,24H,11-12H2,1H3
InChIKeyKTLQFBCPUFLZQP-UHFFFAOYSA-N
MW482.35 g/mol
LogP3.33
Rot. Bonds7

About benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate

benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate (PubChem CID 10983695) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
PubChem CID10983695
Molecular FormulaC20H17Cl2N3O5S
Molecular Weight482.35 g/mol
Exact Mass481.03
IUPAC Namebenzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
SMILESCS(=O)(=O)Nc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H17Cl2N3O5S/c1-31(28,29)24-15-9-5-8-14(10-15)17-18(21)23-19(22)20(27)25(17)11-16(26)30-12-13-6-3-2-4-7-13/h2-10,24H,11-12H2,1H3
InChIKeyKTLQFBCPUFLZQP-UHFFFAOYSA-N
XLogP3.33
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate (CID 10983695) is benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate is CS(=O)(=O)Nc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate?
The InChIKey is KTLQFBCPUFLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c1-31(28,29)24-15-9-5-8-14(10-15)17-18(21)23-19(22)20(27)25(17)11-16(26)30-12-13-6-3-2-4-7-13/h2-10,24H,11-12H2,1H3.
What are the key properties of benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate?
benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate has a molecular weight of 482.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 10983695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).