N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide

C22H29N3O4S2 — CID 42175730

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccccc3SC)CC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-29-19-10-8-18(9-11-19)24-13-15-25(16-14-24)31(27,28)17-5-12-23-22(26)20-6-3-4-7-21(20)30-2/h3-4,6-11H,5,12-17H2,1-2H3,(H,23,26)
InChIKeyIZQJSGATBNPUJX-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.69
Rot. Bonds9

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide (PubChem CID 42175730) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
PubChem CID42175730
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
SMILESCOc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccccc3SC)CC2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-29-19-10-8-18(9-11-19)24-13-15-25(16-14-24)31(27,28)17-5-12-23-22(26)20-6-3-4-7-21(20)30-2/h3-4,6-11H,5,12-17H2,1-2H3,(H,23,26)
InChIKeyIZQJSGATBNPUJX-UHFFFAOYSA-N
XLogP2.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175671
2-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16812488
2-(2-methoxyphenoxy)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175689
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-3,3-dimethylbutanamide
CID 42175622
3-methoxy-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175212
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39990130
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-3,3-diphenylpropanamide
CID 41349450
4-methoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42438917
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 42224724
2-oxo-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]-1H-pyridine-3-carboxamide
CID 42175326
1-(3-chloropropylsulfonyl)-4-(4-methoxyphenyl)piperazine
CID 43654044
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide (CID 42175730) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide is COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccccc3SC)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide?
The InChIKey is IZQJSGATBNPUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-29-19-10-8-18(9-11-19)24-13-15-25(16-14-24)31(27,28)17-5-12-23-22(26)20-6-3-4-7-21(20)30-2/h3-4,6-11H,5,12-17H2,1-2H3,(H,23,26).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide has a molecular weight of 463.63 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 42175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).