N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide

C21H33N3O5S2 — CID 42913629

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C21H33N3O5S2/c1-17(2)14-24(19-8-13-30(26,27)16-19)21(25)15-22-9-11-23(12-10-22)31(28,29)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3
InChIKeyDFGLYSMJASQBPI-UHFFFAOYSA-N
MW471.65 g/mol
LogP0.97
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 42913629) has the molecular formula C21H33N3O5S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID42913629
Molecular FormulaC21H33N3O5S2
Molecular Weight471.65 g/mol
Exact Mass471.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C21H33N3O5S2/c1-17(2)14-24(19-8-13-30(26,27)16-19)21(25)15-22-9-11-23(12-10-22)31(28,29)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3
InChIKeyDFGLYSMJASQBPI-UHFFFAOYSA-N
XLogP0.97
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 24981760
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 45356009
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 26707908
N-cyclohexyl-N-cyclopropyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55680227
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 9317338
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588295
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 24818384
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
CID 648922
N-(1-cyclopropylethyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55411673
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 41167231

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 42913629) is N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is DFGLYSMJASQBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S2/c1-17(2)14-24(19-8-13-30(26,27)16-19)21(25)15-22-9-11-23(12-10-22)31(28,29)20-6-4-18(3)5-7-20/h4-7,17,19H,8-16H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 471.65 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42913629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).