(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

C22H33N3O5S — CID 52531572

IUPAC(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C22H33N3O5S/c1-23(14-15-30-2)21(26)18-8-6-12-24(16-18)22(27)19-9-7-13-25(17-19)31(28,29)20-10-4-3-5-11-20/h3-5,10-11,18-19H,6-9,12-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyBEPDJBXKQYLRRJ-RTBURBONSA-N
MW451.59 g/mol
LogP1.43
Rot. Bonds7

About (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (PubChem CID 52531572) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
PubChem CID52531572
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C22H33N3O5S/c1-23(14-15-30-2)21(26)18-8-6-12-24(16-18)22(27)19-9-7-13-25(17-19)31(28,29)20-10-4-3-5-11-20/h3-5,10-11,18-19H,6-9,12-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyBEPDJBXKQYLRRJ-RTBURBONSA-N
XLogP1.43
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-3-carboxamide
CID 55897208
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540587
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
1-(benzenesulfonyl)-N-benzyl-N-cyclopropylpiperidine-3-carboxamide
CID 46438624
N-butyl-1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55836291
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (CID 52531572) is (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is COCCN(C)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is BEPDJBXKQYLRRJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-23(14-15-30-2)21(26)18-8-6-12-24(16-18)22(27)19-9-7-13-25(17-19)31(28,29)20-10-4-3-5-11-20/h3-5,10-11,18-19H,6-9,12-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
(3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 52531572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).