2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one

C20H24BrClN4O6S2 — CID 171823840

IUPAC2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2COCCS2(=O)=O)cnn1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrClN4O6S2/c21-14-1-3-16(4-2-14)34(30,31)25-7-5-15(6-8-25)26-20(27)19(22)18(12-24-26)23-11-17-13-32-9-10-33(17,28)29/h1-4,12,15,17,23H,5-11,13H2
InChIKeyRNOUNZUJQKCMJN-UHFFFAOYSA-N
MW595.93 g/mol
LogP1.91
Rot. Bonds6

About 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one

2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (PubChem CID 171823840) has the molecular formula C20H24BrClN4O6S2 and a molecular weight of 595.93 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
PubChem CID171823840
Molecular FormulaC20H24BrClN4O6S2
Molecular Weight595.93 g/mol
Exact Mass594.00
IUPAC Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2COCCS2(=O)=O)cnn1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrClN4O6S2/c21-14-1-3-16(4-2-14)34(30,31)25-7-5-15(6-8-25)26-20(27)19(22)18(12-24-26)23-11-17-13-32-9-10-33(17,28)29/h1-4,12,15,17,23H,5-11,13H2
InChIKeyRNOUNZUJQKCMJN-UHFFFAOYSA-N
XLogP1.91
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.93
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (CID 171823840) is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2COCCS2(=O)=O)cnn1C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The InChIKey is RNOUNZUJQKCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O6S2/c21-14-1-3-16(4-2-14)34(30,31)25-7-5-15(6-8-25)26-20(27)19(22)18(12-24-26)23-11-17-13-32-9-10-33(17,28)29/h1-4,12,15,17,23H,5-11,13H2.
What are the key properties of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one has a molecular weight of 595.93 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 171823840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).