methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

C20H26N2O5S — CID 56538333

IUPACmethyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESC=C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)CC1
InChIInChI=1S/C20H26N2O5S/c1-15-7-11-21(12-8-15)19(23)16-9-13-22(14-10-16)28(25,26)18-6-4-3-5-17(18)20(24)27-2/h3-6,16H,1,7-14H2,2H3
InChIKeyWQRUZWQGBYHFHP-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 56538333) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID56538333
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESC=C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)CC1
InChIInChI=1S/C20H26N2O5S/c1-15-7-11-21(12-8-15)19(23)16-9-13-22(14-10-16)28(25,26)18-6-4-3-5-17(18)20(24)27-2/h3-6,16H,1,7-14H2,2H3
InChIKeyWQRUZWQGBYHFHP-UHFFFAOYSA-N
XLogP2.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 55342506
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate (CID 56538333) is methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is C=C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)CC1.
What is the InChIKey of methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is WQRUZWQGBYHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-15-7-11-21(12-8-15)19(23)16-9-13-22(14-10-16)28(25,26)18-6-4-3-5-17(18)20(24)27-2/h3-6,16H,1,7-14H2,2H3.
What are the key properties of methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 406.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 56538333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).