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

C20H24Cl2N4O6S2 — CID 174314357

IUPAC4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-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(Cl)cc2)CC1
InChIInChI=1S/C20H24Cl2N4O6S2/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
InChIKeyAOMAFTQYJFIPHD-UHFFFAOYSA-N
MW551.47 g/mol
LogP1.80
Rot. Bonds6

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

4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (PubChem CID 174314357) has the molecular formula C20H24Cl2N4O6S2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
PubChem CID174314357
Molecular FormulaC20H24Cl2N4O6S2
Molecular Weight551.47 g/mol
Exact Mass550.05
IUPAC Name4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-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(Cl)cc2)CC1
InChIInChI=1S/C20H24Cl2N4O6S2/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
InChIKeyAOMAFTQYJFIPHD-UHFFFAOYSA-N
XLogP1.80
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-chloro-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
CID 171823840
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-[4-[5-chloro-4-[[(3S)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 168962978
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
CID 171823750
4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516
4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
CID 168963773
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[1-(1H-pyrrolo[2,3-b]pyridin-2-ylsulfonyl)piperidin-4-yl]pyridazin-3-one
CID 168964302
4-[[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 168964063
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (CID 174314357) is 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-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(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The InChIKey is AOMAFTQYJFIPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O6S2/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 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one has a molecular weight of 551.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 174314357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).