(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide

C22H17ClN6O3S — CID 59485755

IUPAC(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(c2cnccn2)C[C@H](c2cccc(Oc3cnccn3)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN6O3S/c23-17-4-6-18(7-5-17)29-20(15-28(33(29,30)31)21-13-24-8-10-26-21)16-2-1-3-19(12-16)32-22-14-25-9-11-27-22/h1-14,20H,15H2/t20-/m1/s1
InChIKeyLATATGXSHDWUDH-HXUWFJFHSA-N
MW480.94 g/mol
LogP4.03
Rot. Bonds5

About (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide

(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 59485755) has the molecular formula C22H17ClN6O3S and a molecular weight of 480.94 g/mol. Its IUPAC name is (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID59485755
Molecular FormulaC22H17ClN6O3S
Molecular Weight480.94 g/mol
Exact Mass480.08
IUPAC Name(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(c2cnccn2)C[C@H](c2cccc(Oc3cnccn3)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN6O3S/c23-17-4-6-18(7-5-17)29-20(15-28(33(29,30)31)21-13-24-8-10-26-21)16-2-1-3-19(12-16)32-22-14-25-9-11-27-22/h1-14,20H,15H2/t20-/m1/s1
InChIKeyLATATGXSHDWUDH-HXUWFJFHSA-N
XLogP4.03
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide (CID 59485755) is (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide is O=S1(=O)N(c2cnccn2)C[C@H](c2cccc(Oc3cnccn3)c2)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is LATATGXSHDWUDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17ClN6O3S/c23-17-4-6-18(7-5-17)29-20(15-28(33(29,30)31)21-13-24-8-10-26-21)16-2-1-3-19(12-16)32-22-14-25-9-11-27-22/h1-14,20H,15H2/t20-/m1/s1.
What are the key properties of (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide?
(3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 480.94 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-chlorophenyl)-5-pyrazin-2-yl-3-(3-pyrazin-2-yloxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 59485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).