[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone

C21H30N2O4S — CID 56547072

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CC(C)CC(C)C3)c2)CC1
InChIInChI=1S/C21H30N2O4S/c1-15-7-9-22(10-8-15)21(24)18-5-6-19(27-4)20(12-18)28(25,26)23-13-16(2)11-17(3)14-23/h5-6,12,16-17H,1,7-11,13-14H2,2-4H3
InChIKeyUWKBPFAHUUXQAV-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.15
Rot. Bonds4

About [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone

[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone (PubChem CID 56547072) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
PubChem CID56547072
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CC(C)CC(C)C3)c2)CC1
InChIInChI=1S/C21H30N2O4S/c1-15-7-9-22(10-8-15)21(24)18-5-6-19(27-4)20(12-18)28(25,26)23-13-16(2)11-17(3)14-23/h5-6,12,16-17H,1,7-11,13-14H2,2-4H3
InChIKeyUWKBPFAHUUXQAV-UHFFFAOYSA-N
XLogP3.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
CID 55806516
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55722299
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028418
2-methoxy-5-(4-methylidenepiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 56570710
N-cyclohexyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55334509
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 55373823

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone (CID 56547072) is [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone is C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CC(C)CC(C)C3)c2)CC1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone?
The InChIKey is UWKBPFAHUUXQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-15-7-9-22(10-8-15)21(24)18-5-6-19(27-4)20(12-18)28(25,26)23-13-16(2)11-17(3)14-23/h5-6,12,16-17H,1,7-11,13-14H2,2-4H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone has a molecular weight of 406.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone is sourced from PubChem (CID 56547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).