[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate

C19H16ClN3O4S — CID 148789105

IUPAC[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1
InChIInChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3
InChIKeyOLUNOWNMPSJLCV-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.26
Rot. Bonds6

About [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate

[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate (PubChem CID 148789105) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
PubChem CID148789105
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1
InChIInChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3
InChIKeyOLUNOWNMPSJLCV-UHFFFAOYSA-N
XLogP3.26
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate (CID 148789105) is [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate is Cc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1.
What is the InChIKey of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The InChIKey is OLUNOWNMPSJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3.
What are the key properties of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate has a molecular weight of 417.87 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 148789105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).