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

C18H20Cl2N4O5S2 — CID 11699088

IUPACpropyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O5S2/c1-2-9-29-17(25)12-10-13(19)16(21-11-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,10-11H,2,5-9H2,1H3,(H,22,26)
InChIKeyXISVCAGCODBBBH-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.24
Rot. Bonds6

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

propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11699088) has the molecular formula C18H20Cl2N4O5S2 and a molecular weight of 507.42 g/mol. Its IUPAC name is propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11699088
Molecular FormulaC18H20Cl2N4O5S2
Molecular Weight507.42 g/mol
Exact Mass506.03
IUPAC Namepropyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O5S2/c1-2-9-29-17(25)12-10-13(19)16(21-11-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,10-11H,2,5-9H2,1H3,(H,22,26)
InChIKeyXISVCAGCODBBBH-UHFFFAOYSA-N
XLogP3.24
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
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 propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11699088) is propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.
What is the InChIKey of propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XISVCAGCODBBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O5S2/c1-2-9-29-17(25)12-10-13(19)16(21-11-12)23-5-7-24(8-6-23)18(26)22-31(27,28)15-4-3-14(20)30-15/h3-4,10-11H,2,5-9H2,1H3,(H,22,26).
What are the key properties of propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
propyl 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, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11699088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).