2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile

C12H21N3O4S2 — CID 63341165

IUPAC2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21N3O4S2/c1-11(10-13)14-4-6-15(7-5-14)21(18,19)12-2-8-20(16,17)9-3-12/h11-12H,2-9H2,1H3
InChIKeyZTXARZXRJMEXRL-UHFFFAOYSA-N
MW335.45 g/mol
LogP-0.58
Rot. Bonds3

About 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile

2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 63341165) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID63341165
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21N3O4S2/c1-11(10-13)14-4-6-15(7-5-14)21(18,19)12-2-8-20(16,17)9-3-12/h11-12H,2-9H2,1H3
InChIKeyZTXARZXRJMEXRL-UHFFFAOYSA-N
XLogP-0.58
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-cyanoethyl)-N-propan-2-ylpiperazine-1-sulfonamide
CID 114807878
[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-4-yl]methanol
CID 62086020
1-[1-(1,1-dioxothiolan-3-yl)sulfonylpiperidin-4-yl]ethanamine
CID 63597100
2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
CID 116681750
3-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propan-1-amine
CID 62083513
2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 63339027
1-cyclopropylsulfonyl-4-methylpiperazine
CID 59576558
1-butan-2-yl-4-cyclobutylsulfonylpiperazine
CID 130440353
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 94347275
1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 55032348
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8749222
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
CID 55202346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile (CID 63341165) is 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile is CC(C#N)N1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is ZTXARZXRJMEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-11(10-13)14-4-6-15(7-5-14)21(18,19)12-2-8-20(16,17)9-3-12/h11-12H,2-9H2,1H3.
What are the key properties of 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 335.45 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothian-4-yl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 63341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).