4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

C27H29Cl2N3O3S2 — CID 43922683

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29Cl2N3O3S2/c28-25-11-8-22(18-26(25)29)20-36-17-12-30-27(33)23-9-6-21(7-10-23)19-31-13-15-32(16-14-31)37(34,35)24-4-2-1-3-5-24/h1-11,18H,12-17,19-20H2,(H,30,33)
InChIKeyYWBJGQJKXCJYGD-UHFFFAOYSA-N
MW578.59 g/mol
LogP5.16
Rot. Bonds10

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 43922683) has the molecular formula C27H29Cl2N3O3S2 and a molecular weight of 578.59 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID43922683
Molecular FormulaC27H29Cl2N3O3S2
Molecular Weight578.59 g/mol
Exact Mass577.10
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29Cl2N3O3S2/c28-25-11-8-22(18-26(25)29)20-36-17-12-30-27(33)23-9-6-21(7-10-23)19-31-13-15-32(16-14-31)37(34,35)24-4-2-1-3-5-24/h1-11,18H,12-17,19-20H2,(H,30,33)
InChIKeyYWBJGQJKXCJYGD-UHFFFAOYSA-N
XLogP5.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 55.16
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
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 30379302
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 28589608
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920928
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 43922691

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (CID 43922683) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is YWBJGQJKXCJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S2/c28-25-11-8-22(18-26(25)29)20-36-17-12-30-27(33)23-9-6-21(7-10-23)19-31-13-15-32(16-14-31)37(34,35)24-4-2-1-3-5-24/h1-11,18H,12-17,19-20H2,(H,30,33).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 578.59 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 43922683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).