[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

C21H31N3O5S2 — CID 55385020

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O5S2/c1-17-5-6-18(15-20(17)31(28,29)24-8-3-2-4-9-24)21(25)23-12-10-22(11-13-23)19-7-14-30(26,27)16-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyGDFZHJUXXFLFQL-UHFFFAOYSA-N
MW469.63 g/mol
LogP1.11
Rot. Bonds4

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 55385020) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID55385020
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O5S2/c1-17-5-6-18(15-20(17)31(28,29)24-8-3-2-4-9-24)21(25)23-12-10-22(11-13-23)19-7-14-30(26,27)16-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyGDFZHJUXXFLFQL-UHFFFAOYSA-N
XLogP1.11
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7126622
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2963677
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone (CID 55385020) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is GDFZHJUXXFLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c1-17-5-6-18(15-20(17)31(28,29)24-8-3-2-4-9-24)21(25)23-12-10-22(11-13-23)19-7-14-30(26,27)16-19/h5-6,15,19H,2-4,7-14,16H2,1H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 469.63 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55385020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).