1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone

C18H26N2O5S2 — CID 9372548

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H26N2O5S2/c1-14-3-4-15(2)17(11-14)27(24,25)20-8-6-19(7-9-20)18(21)12-16-5-10-26(22,23)13-16/h3-4,11,16H,5-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyVZFHTSGPHMXQMA-MRXNPFEDSA-N
MW414.55 g/mol
LogP0.96
Rot. Bonds4

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 9372548) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
PubChem CID9372548
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H26N2O5S2/c1-14-3-4-15(2)17(11-14)27(24,25)20-8-6-19(7-9-20)18(21)12-16-5-10-26(22,23)13-16/h3-4,11,16H,5-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeyVZFHTSGPHMXQMA-MRXNPFEDSA-N
XLogP0.96
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone with MolForge

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42948890
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone (CID 9372548) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C[C@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone?
The InChIKey is VZFHTSGPHMXQMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-14-3-4-15(2)17(11-14)27(24,25)20-8-6-19(7-9-20)18(21)12-16-5-10-26(22,23)13-16/h3-4,11,16H,5-10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone has a molecular weight of 414.55 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 9372548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).