[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C20H31N3O4S — CID 6460118

IUPAC[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1C
InChIInChI=1S/C20H31N3O4S/c1-4-27-19-6-5-18(15-16(19)2)28(25,26)23-9-7-17(8-10-23)20(24)22-13-11-21(3)12-14-22/h5-6,15,17H,4,7-14H2,1-3H3
InChIKeyZZDVULPNCFYSIA-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.57
Rot. Bonds5

About [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 6460118) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID6460118
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1C
InChIInChI=1S/C20H31N3O4S/c1-4-27-19-6-5-18(15-16(19)2)28(25,26)23-9-7-17(8-10-23)20(24)22-13-11-21(3)12-14-22/h5-6,15,17H,4,7-14H2,1-3H3
InChIKeyZZDVULPNCFYSIA-UHFFFAOYSA-N
XLogP1.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
(3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967841
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 3162871
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 6460118) is [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1C.
What is the InChIKey of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZZDVULPNCFYSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-27-19-6-5-18(15-16(19)2)28(25,26)23-9-7-17(8-10-23)20(24)22-13-11-21(3)12-14-22/h5-6,15,17H,4,7-14H2,1-3H3.
What are the key properties of [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 409.55 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 6460118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).