tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate

C22H29N3O5S — CID 123275895

IUPACtert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-13-11-16(12-14-25)20-10-5-17(23-24-20)15-29-18-6-8-19(9-7-18)31(4,27)28/h5-10,16H,11-15H2,1-4H3
InChIKeyNUWITVBUHPWSQR-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate (PubChem CID 123275895) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
PubChem CID123275895
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-13-11-16(12-14-25)20-10-5-17(23-24-20)15-29-18-6-8-19(9-7-18)31(4,27)28/h5-10,16H,11-15H2,1-4H3
InChIKeyNUWITVBUHPWSQR-UHFFFAOYSA-N
XLogP3.57
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[5-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidine-1-carboxylate
CID 139271269
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-[5-[(5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 53341488
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 71082660
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate (CID 123275895) is tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(S(C)(=O)=O)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate?
The InChIKey is NUWITVBUHPWSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-13-11-16(12-14-25)20-10-5-17(23-24-20)15-29-18-6-8-19(9-7-18)31(4,27)28/h5-10,16H,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123275895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).