5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile

C13H17N3O4S — CID 166200624

IUPAC5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile
SMILESCC(C)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C#N)o1
InChIInChI=1S/C13H17N3O4S/c1-9(2)7-11-13(17)15-5-6-16(11)21(18,19)12-4-3-10(8-14)20-12/h3-4,9,11H,5-7H2,1-2H3,(H,15,17)
InChIKeyPXGNRMQHARNTKY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.69
Rot. Bonds4

About 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile

5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile (PubChem CID 166200624) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile
PubChem CID166200624
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile
SMILESCC(C)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C#N)o1
InChIInChI=1S/C13H17N3O4S/c1-9(2)7-11-13(17)15-5-6-16(11)21(18,19)12-4-3-10(8-14)20-12/h3-4,9,11H,5-7H2,1-2H3,(H,15,17)
InChIKeyPXGNRMQHARNTKY-UHFFFAOYSA-N
XLogP0.69
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 128506393
3-(2-methylpropyl)-4-(quinolin-8-ylmethylsulfonyl)piperazin-2-one
CID 126776547
4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203
(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
CID 86604871
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17079717
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001
4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600961
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
2-[1-(2-methylpyrazol-3-yl)sulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 104709647
3-ethyl-4-(2-phenylpropylsulfonyl)piperazin-2-one
CID 80691437
2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79186265

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile?
The IUPAC name of 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile (CID 166200624) is 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile.
What is the SMILES notation for 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile?
The canonical SMILES for 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile is CC(C)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C#N)o1.
What is the InChIKey of 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile?
The InChIKey is PXGNRMQHARNTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9(2)7-11-13(17)15-5-6-16(11)21(18,19)12-4-3-10(8-14)20-12/h3-4,9,11H,5-7H2,1-2H3,(H,15,17).
What are the key properties of 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile?
5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile has a molecular weight of 311.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonylfuran-2-carbonitrile is sourced from PubChem (CID 166200624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).