4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C24H34ClN5O4S — CID 168963684

IUPAC4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCc1cc(S(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)ccc1N(C)C
InChIInChI=1S/C24H34ClN5O4S/c1-17-13-20(6-7-22(17)28(2)3)35(32,33)29-10-8-19(9-11-29)30-24(31)23(25)21(15-27-30)26-14-18-5-4-12-34-16-18/h6-7,13,15,18-19,26H,4-5,8-12,14,16H2,1-3H3
InChIKeyKFCAXMVVTXKVNJ-UHFFFAOYSA-N
MW524.09 g/mol
LogP3.14
Rot. Bonds7

About 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963684) has the molecular formula C24H34ClN5O4S and a molecular weight of 524.09 g/mol. Its IUPAC name is 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963684
Molecular FormulaC24H34ClN5O4S
Molecular Weight524.09 g/mol
Exact Mass523.20
IUPAC Name4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCc1cc(S(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)ccc1N(C)C
InChIInChI=1S/C24H34ClN5O4S/c1-17-13-20(6-7-22(17)28(2)3)35(32,33)29-10-8-19(9-11-29)30-24(31)23(25)21(15-27-30)26-14-18-5-4-12-34-16-18/h6-7,13,15,18-19,26H,4-5,8-12,14,16H2,1-3H3
InChIKeyKFCAXMVVTXKVNJ-UHFFFAOYSA-N
XLogP3.14
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
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-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776
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-[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-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
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-[[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-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963684) is 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is Cc1cc(S(=O)(=O)N2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)ccc1N(C)C.
What is the InChIKey of 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is KFCAXMVVTXKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O4S/c1-17-13-20(6-7-22(17)28(2)3)35(32,33)29-10-8-19(9-11-29)30-24(31)23(25)21(15-27-30)26-14-18-5-4-12-34-16-18/h6-7,13,15,18-19,26H,4-5,8-12,14,16H2,1-3H3.
What are the key properties of 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 524.09 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).