1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine

C14H21ClN2O3S — CID 43654044

IUPAC1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCCl)CC2)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-20-14-5-3-13(4-6-14)16-8-10-17(11-9-16)21(18,19)12-2-7-15/h3-6H,2,7-12H2,1H3
InChIKeySRZFVGREZSFPHR-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.78
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine

1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine (PubChem CID 43654044) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
PubChem CID43654044
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCCl)CC2)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-20-14-5-3-13(4-6-14)16-8-10-17(11-9-16)21(18,19)12-2-7-15/h3-6H,2,7-12H2,1H3
InChIKeySRZFVGREZSFPHR-UHFFFAOYSA-N
XLogP1.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethylsulfonyl]piperazine
CID 90518310
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 27456819
2-(4-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 22578878
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide
CID 42175622
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]benzenesulfonamide
CID 22578930
2-(2-methoxyphenoxy)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175689
5-chloro-2-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175671
1-[3-(4-fluorophenoxy)propylsulfonyl]-4-(3-methoxyphenyl)piperazine
CID 16884382
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
CID 42175730
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine (CID 43654044) is 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)CCCCl)CC2)cc1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine?
The InChIKey is SRZFVGREZSFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-20-14-5-3-13(4-6-14)16-8-10-17(11-9-16)21(18,19)12-2-7-15/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine?
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine has a molecular weight of 332.85 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 43654044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).