[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C25H39N3O3S — CID 47088517

IUPAC[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCN(CC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)C2)CC1
InChIInChI=1S/C25H39N3O3S/c1-20-12-16-26(17-13-20)18-22-7-5-14-27(19-22)25(29)23-8-10-24(11-9-23)32(30,31)28-15-4-3-6-21(28)2/h8-11,20-22H,3-7,12-19H2,1-2H3
InChIKeyDDEPAEKYKWLKKQ-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.83
Rot. Bonds5

About [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 47088517) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID47088517
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Name[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCN(CC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)C2)CC1
InChIInChI=1S/C25H39N3O3S/c1-20-12-16-26(17-13-20)18-22-7-5-14-27(19-22)25(29)23-8-10-24(11-9-23)32(30,31)28-15-4-3-6-21(28)2/h8-11,20-22H,3-7,12-19H2,1-2H3
InChIKeyDDEPAEKYKWLKKQ-UHFFFAOYSA-N
XLogP3.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone with MolForge

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Related Compounds

(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-N-phenylpiperidine-3-carboxamide
CID 46662394
(4-aminopiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119376603
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 8713585
(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119377173
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94821961
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
N-[1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655242
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119651900
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 47088517) is [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is CC1CCN(CC2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)C2)CC1.
What is the InChIKey of [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is DDEPAEKYKWLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c1-20-12-16-26(17-13-20)18-22-7-5-14-27(19-22)25(29)23-8-10-24(11-9-23)32(30,31)28-15-4-3-6-21(28)2/h8-11,20-22H,3-7,12-19H2,1-2H3.
What are the key properties of [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 461.67 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 47088517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).