(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide

C21H31N3O5S — CID 92696285

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C21H31N3O5S/c1-15-8-16(2)12-24(11-15)30(26,27)23-7-3-4-18(13-23)21(25)22-10-17-5-6-19-20(9-17)29-14-28-19/h5-6,9,15-16,18H,3-4,7-8,10-14H2,1-2H3,(H,22,25)/t15-,16+,18-/m1/s1
InChIKeyBMWGTLBVDFGIJA-SOLBZPMBSA-N
MW437.56 g/mol
LogP1.97
Rot. Bonds5

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 92696285) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
PubChem CID92696285
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)C1
InChIInChI=1S/C21H31N3O5S/c1-15-8-16(2)12-24(11-15)30(26,27)23-7-3-4-18(13-23)21(25)22-10-17-5-6-19-20(9-17)29-14-28-19/h5-6,9,15-16,18H,3-4,7-8,10-14H2,1-2H3,(H,22,25)/t15-,16+,18-/m1/s1
InChIKeyBMWGTLBVDFGIJA-SOLBZPMBSA-N
XLogP1.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 2226519
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073498
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073497
N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 6624432
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 15999456
(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide
CID 92714875
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 15996427
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
N-[(3-methylphenyl)methyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 20887286
N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764551
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide (CID 92696285) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)C1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is BMWGTLBVDFGIJA-SOLBZPMBSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-15-8-16(2)12-24(11-15)30(26,27)23-7-3-4-18(13-23)21(25)22-10-17-5-6-19-20(9-17)29-14-28-19/h5-6,9,15-16,18H,3-4,7-8,10-14H2,1-2H3,(H,22,25)/t15-,16+,18-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92696285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).