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

C20H24Cl2N4O5S2 — CID 11504760

IUPAC3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4O5S2/c1-13(2)5-10-31-19(27)14-11-15(21)18(23-12-14)25-6-8-26(9-7-25)20(28)24-33(29,30)17-4-3-16(22)32-17/h3-4,11-13H,5-10H2,1-2H3,(H,24,28)
InChIKeyMMCYXMUZXDBPKB-UHFFFAOYSA-N
MW535.48 g/mol
LogP3.87
Rot. Bonds7

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

3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11504760) has the molecular formula C20H24Cl2N4O5S2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11504760
Molecular FormulaC20H24Cl2N4O5S2
Molecular Weight535.48 g/mol
Exact Mass534.06
IUPAC Name3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4O5S2/c1-13(2)5-10-31-19(27)14-11-15(21)18(23-12-14)25-6-8-26(9-7-25)20(28)24-33(29,30)17-4-3-16(22)32-17/h3-4,11-13H,5-10H2,1-2H3,(H,24,28)
InChIKeyMMCYXMUZXDBPKB-UHFFFAOYSA-N
XLogP3.87
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

CID 11503687
CID 11503687
CID 11519648
CID 11519648
CID 11526078
CID 11526078
CID 11532836
CID 11532836
CID 11561528
CID 11561528
CID 11561748
CID 11561748
CID 11569565
CID 11569565
CID 11620159
CID 11620159
CID 11627317
CID 11627317
CID 11627571
CID 11627571
CID 11641496
CID 11641496
CID 11656053
CID 11656053

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11504760) is 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.
What is the InChIKey of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MMCYXMUZXDBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O5S2/c1-13(2)5-10-31-19(27)14-11-15(21)18(23-12-14)25-6-8-26(9-7-25)20(28)24-33(29,30)17-4-3-16(22)32-17/h3-4,11-13H,5-10H2,1-2H3,(H,24,28).
What are the key properties of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 535.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11504760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).