(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone

C26H34N2O3S — CID 100780199

IUPAC(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1
InChIInChI=1S/C26H34N2O3S/c1-20-10-11-21(2)25(17-20)32(30,31)28-14-6-9-24(19-28)26(29)27-15-12-23(13-16-27)18-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23-24H,6,9,12-16,18-19H2,1-2H3/t24-/m1/s1
InChIKeyFTJBVZGGBYSFIP-XMMPIXPASA-N
MW454.64 g/mol
LogP4.19
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 100780199) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID100780199
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1
InChIInChI=1S/C26H34N2O3S/c1-20-10-11-21(2)25(17-20)32(30,31)28-14-6-9-24(19-28)26(29)27-15-12-23(13-16-27)18-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23-24H,6,9,12-16,18-19H2,1-2H3/t24-/m1/s1
InChIKeyFTJBVZGGBYSFIP-XMMPIXPASA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 126392266
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
(3R)-N-benzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779953
(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
(4-benzylpiperidin-1-yl)-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 126394359
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone (CID 100780199) is (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is FTJBVZGGBYSFIP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-20-10-11-21(2)25(17-20)32(30,31)28-14-6-9-24(19-28)26(29)27-15-12-23(13-16-27)18-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23-24H,6,9,12-16,18-19H2,1-2H3/t24-/m1/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 454.64 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 100780199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).