(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one

C13H13ClN2O3S — CID 86604871

IUPAC(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
SMILESC#CC[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-3-12-13(17)15-8-9-16(12)20(18,19)11-6-4-10(14)5-7-11/h1,4-7,12H,3,8-9H2,(H,15,17)/t12-/m1/s1
InChIKeyKGHIJLWEXMITDC-GFCCVEGCSA-N
MW312.78 g/mol
LogP0.85
Rot. Bonds3

About (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one

(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one (PubChem CID 86604871) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
PubChem CID86604871
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
SMILESC#CC[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-3-12-13(17)15-8-9-16(12)20(18,19)11-6-4-10(14)5-7-11/h1,4-7,12H,3,8-9H2,(H,15,17)/t12-/m1/s1
InChIKeyKGHIJLWEXMITDC-GFCCVEGCSA-N
XLogP0.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one 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

2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 143068313
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 110873370
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17079717
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001
2-[(2S)-1-(4-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2,5-dichlorophenyl)acetamide
CID 6976024
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(2R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 11330421
2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(6-ethenyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 69077821
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetamide
CID 175247449
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one?
The IUPAC name of (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one (CID 86604871) is (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one.
What is the SMILES notation for (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one?
The canonical SMILES for (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one is C#CC[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one?
The InChIKey is KGHIJLWEXMITDC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-3-12-13(17)15-8-9-16(12)20(18,19)11-6-4-10(14)5-7-11/h1,4-7,12H,3,8-9H2,(H,15,17)/t12-/m1/s1.
What are the key properties of (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one?
(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one has a molecular weight of 312.78 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one is sourced from PubChem (CID 86604871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).