4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C21H26ClN5O6S — CID 168963516

IUPAC4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H26ClN5O6S/c22-20-19(23-12-15-3-2-10-33-14-15)13-24-26(21(20)28)16-6-8-25(9-7-16)34(31,32)18-5-1-4-17(11-18)27(29)30/h1,4-5,11,13,15-16,23H,2-3,6-10,12,14H2/t15-/m1/s1
InChIKeyASQOMJAPEDLBOF-OAHLLOKOSA-N
MW511.99 g/mol
LogP2.67
Rot. Bonds7

About 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963516) has the molecular formula C21H26ClN5O6S and a molecular weight of 511.99 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963516
Molecular FormulaC21H26ClN5O6S
Molecular Weight511.99 g/mol
Exact Mass511.13
IUPAC Name4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H26ClN5O6S/c22-20-19(23-12-15-3-2-10-33-14-15)13-24-26(21(20)28)16-6-8-25(9-7-16)34(31,32)18-5-1-4-17(11-18)27(29)30/h1,4-5,11,13,15-16,23H,2-3,6-10,12,14H2/t15-/m1/s1
InChIKeyASQOMJAPEDLBOF-OAHLLOKOSA-N
XLogP2.67
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
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-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
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-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
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-chloro-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-5-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
CID 174314357
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963516) is 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2CCCOC2)cnn1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is ASQOMJAPEDLBOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClN5O6S/c22-20-19(23-12-15-3-2-10-33-14-15)13-24-26(21(20)28)16-6-8-25(9-7-16)34(31,32)18-5-1-4-17(11-18)27(29)30/h1,4-5,11,13,15-16,23H,2-3,6-10,12,14H2/t15-/m1/s1.
What are the key properties of 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 511.99 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).