2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide

C23H31N3O3S2 — CID 42175839

IUPAC2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
SMILESCc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)CSCc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S2/c1-20-7-5-10-22(17-20)25-12-14-26(15-13-25)31(28,29)16-6-11-24-23(27)19-30-18-21-8-3-2-4-9-21/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,24,27)
InChIKeyZZUXWEROGOMMGO-UHFFFAOYSA-N
MW461.65 g/mol
LogP2.89
Rot. Bonds10

About 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide

2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide (PubChem CID 42175839) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
PubChem CID42175839
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC Name2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide
SMILESCc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)CSCc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S2/c1-20-7-5-10-22(17-20)25-12-14-26(15-13-25)31(28,29)16-6-11-24-23(27)19-30-18-21-8-3-2-4-9-21/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,24,27)
InChIKeyZZUXWEROGOMMGO-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175850
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-phenoxyacetamide
CID 42175822
2-(3-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]acetamide
CID 7188820
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]-2-thiophen-2-ylacetamide
CID 42175849
N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42175183
N-[2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethyl]-2-phenoxyacetamide
CID 25285489
4-tert-butyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]benzamide
CID 42175781
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]thiophene-2-carboxamide
CID 42175855
2-(4-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175274
1-hexylsulfonyl-4-(3-methylphenyl)piperazine
CID 166955658
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 55826376
2-naphthalen-1-yl-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175277

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide (CID 42175839) is 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide is Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)CSCc3ccccc3)CC2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide?
The InChIKey is ZZUXWEROGOMMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-20-7-5-10-22(17-20)25-12-14-26(15-13-25)31(28,29)16-6-11-24-23(27)19-30-18-21-8-3-2-4-9-21/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,24,27).
What are the key properties of 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide?
2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide has a molecular weight of 461.65 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]acetamide is sourced from PubChem (CID 42175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).