propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C18H20Cl2N4O5S2 — CID 11627571

IUPACpropan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O5S2/c1-11(2)29-17(25)12-9-13(19)16(21-10-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,9-11H,5-8H2,1-2H3,(H,22,26)
InChIKeyXXFVNYOVKCSHGL-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.24
Rot. Bonds5

About propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11627571) has the molecular formula C18H20Cl2N4O5S2 and a molecular weight of 507.42 g/mol. Its IUPAC name is propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11627571
Molecular FormulaC18H20Cl2N4O5S2
Molecular Weight507.42 g/mol
Exact Mass506.03
IUPAC Namepropan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O5S2/c1-11(2)29-17(25)12-9-13(19)16(21-10-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,9-11H,5-8H2,1-2H3,(H,22,26)
InChIKeyXXFVNYOVKCSHGL-UHFFFAOYSA-N
XLogP3.24
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11627571) is propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.
What is the InChIKey of propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XXFVNYOVKCSHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O5S2/c1-11(2)29-17(25)12-9-13(19)16(21-10-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,9-11H,5-8H2,1-2H3,(H,22,26).
What are the key properties of propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 507.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11627571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).