[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C16H16ClN3O3S2 — CID 18167691

IUPAC[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H16ClN3O3S2/c17-13-5-1-2-6-14(13)25(22,23)20-10-8-19(9-11-20)16(21)12-4-3-7-18-15(12)24/h1-7H,8-11H2,(H,18,24)
InChIKeyUWANETFCBKZAAI-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.54
Rot. Bonds3

About [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 18167691) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID18167691
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Name[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H16ClN3O3S2/c17-13-5-1-2-6-14(13)25(22,23)20-10-8-19(9-11-20)16(21)12-4-3-7-18-15(12)24/h1-7H,8-11H2,(H,18,24)
InChIKeyUWANETFCBKZAAI-UHFFFAOYSA-N
XLogP2.54
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone 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-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211814
N,N-dimethyl-4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazine-1-sulfonamide
CID 32505607
(2-anilinophenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27799750
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 27799663
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 9239713
(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1H-pyridin-2-one
CID 58724188

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 18167691) is [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is UWANETFCBKZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c17-13-5-1-2-6-14(13)25(22,23)20-10-8-19(9-11-20)16(21)12-4-3-7-18-15(12)24/h1-7H,8-11H2,(H,18,24).
What are the key properties of [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 397.91 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 18167691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).