3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide

C14H21N3O5S2 — CID 75397086

IUPAC3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCNC(=O)C2)c1
InChIInChI=1S/C14H21N3O5S2/c1-23(19,20)12-4-2-5-13(10-12)24(21,22)16-6-3-8-17-9-7-15-14(18)11-17/h2,4-5,10,16H,3,6-9,11H2,1H3,(H,15,18)
InChIKeyVARBQUYXMSJMDQ-UHFFFAOYSA-N
MW375.47 g/mol
LogP-0.81
Rot. Bonds7

About 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide

3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 75397086) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID75397086
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCNC(=O)C2)c1
InChIInChI=1S/C14H21N3O5S2/c1-23(19,20)12-4-2-5-13(10-12)24(21,22)16-6-3-8-17-9-7-15-14(18)11-17/h2,4-5,10,16H,3,6-9,11H2,1H3,(H,15,18)
InChIKeyVARBQUYXMSJMDQ-UHFFFAOYSA-N
XLogP-0.81
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[N-(phenylsulfonyl)glycylglycyl]piperidine
CID 2233338
4-(Phenylsulfonyl)-2-piperazinone
CID 9397001
1,4-bis(phenylsulfonyl)-N-propyl-2-piperazinecarboxamide
CID 2943248
1,4-Bis-benzenesulfonyl-piperazine-2-carboxylic acid ethylamide
CID 655093
1,4-bis(benzenesulfonyl)-N-butan-2-ylpiperazine-2-carboxamide
CID 2864284
2-[benzenesulfonyl(ethyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4029352
N-[2-(4-Methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide
CID 891814
2-Benzenesulfonylamino-N-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethyl]-acetamide
CID 2986327
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 4857720
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 6468167
4-(2-((4-Fluorophenyl)sulfonyl)acetyl)-3,3-dimethylpiperazin-2-one
CID 16863849
N-[2-(1-{[4-(methylthio)phenyl]sulfonyl}-2-piperidinyl)ethyl]acetamide
CID 70721211

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide (CID 75397086) is 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCNC(=O)C2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is VARBQUYXMSJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-23(19,20)12-4-2-5-13(10-12)24(21,22)16-6-3-8-17-9-7-15-14(18)11-17/h2,4-5,10,16H,3,6-9,11H2,1H3,(H,15,18).
What are the key properties of 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide?
3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 375.47 g/mol, XLogP of -0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 75397086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).