4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide

C22H31N5O5S — CID 168964128

IUPAC4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
SMILESCc1c(NC[C@H]2COCC[C@@H]2O)cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c1=O
InChIInChI=1S/C22H31N5O5S/c1-16-20(23-13-17-15-32-12-9-21(17)28)14-24-27(22(16)29)19-7-10-26(11-8-19)33(30,31)25-18-5-3-2-4-6-18/h2-6,14,17,19,21,23,25,28H,7-13,15H2,1H3/t17-,21-/m0/s1
InChIKeyNZYOVEKMRNBOJQ-UWJYYQICSA-N
MW477.59 g/mol
LogP1.35
Rot. Bonds7

About 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide

4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide (PubChem CID 168964128) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
PubChem CID168964128
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
SMILESCc1c(NC[C@H]2COCC[C@@H]2O)cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c1=O
InChIInChI=1S/C22H31N5O5S/c1-16-20(23-13-17-15-32-12-9-21(17)28)14-24-27(22(16)29)19-7-10-26(11-8-19)33(30,31)25-18-5-3-2-4-6-18/h2-6,14,17,19,21,23,25,28H,7-13,15H2,1H3/t17-,21-/m0/s1
InChIKeyNZYOVEKMRNBOJQ-UWJYYQICSA-N
XLogP1.35
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
CID 168963773
4-[5-chloro-4-[[(1S,5S,6R)-3-oxabicyclo[4.2.0]octan-5-yl]methylamino]-6-oxopyridazin-1-yl]-N-cyclopropyl-N-phenylpiperidine-1-sulfonamide
CID 168964005
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
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-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
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
5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-4-methyl-2-[4-[4-methyl-N-(oxetan-3-yl)anilino]cyclohexyl]pyridazin-3-one
CID 171823787
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-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The IUPAC name of 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide (CID 168964128) is 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide is Cc1c(NC[C@H]2COCC[C@@H]2O)cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c1=O.
What is the InChIKey of 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The InChIKey is NZYOVEKMRNBOJQ-UWJYYQICSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16-20(23-13-17-15-32-12-9-21(17)28)14-24-27(22(16)29)19-7-10-26(11-8-19)33(30,31)25-18-5-3-2-4-6-18/h2-6,14,17,19,21,23,25,28H,7-13,15H2,1H3/t17-,21-/m0/s1.
What are the key properties of 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,4S)-4-hydroxyoxan-3-yl]methylamino]-5-methyl-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 168964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).