3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide

C26H29N3O3S2 — CID 43920651

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N3O3S2/c30-26(27-14-19-33-24-10-3-1-4-11-24)23-9-7-8-22(20-23)21-28-15-17-29(18-16-28)34(31,32)25-12-5-2-6-13-25/h1-13,20H,14-19,21H2,(H,27,30)
InChIKeyOTCPOXHITOEPQR-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.72
Rot. Bonds9

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 43920651) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
PubChem CID43920651
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C26H29N3O3S2/c30-26(27-14-19-33-24-10-3-1-4-11-24)23-9-7-8-22(20-23)21-28-15-17-29(18-16-28)34(31,32)25-12-5-2-6-13-25/h1-13,20H,14-19,21H2,(H,27,30)
InChIKeyOTCPOXHITOEPQR-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.72
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

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43920850
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 43922873
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide (CID 43920651) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1cccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is OTCPOXHITOEPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c30-26(27-14-19-33-24-10-3-1-4-11-24)23-9-7-8-22(20-23)21-28-15-17-29(18-16-28)34(31,32)25-12-5-2-6-13-25/h1-13,20H,14-19,21H2,(H,27,30).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 495.67 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 43920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).