3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

C25H27N3O5S2 — CID 24818212

IUPAC3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O5S2/c1-2-28(22-11-5-3-6-12-22)35(32,33)24-15-9-10-21(20-24)25(29)26-16-18-27(19-17-26)34(30,31)23-13-7-4-8-14-23/h3-15,20H,2,16-19H2,1H3
InChIKeyABBBTFKZOLNWIP-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.05
Rot. Bonds7

About 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 24818212) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID24818212
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C25H27N3O5S2/c1-2-28(22-11-5-3-6-12-22)35(32,33)24-15-9-10-21(20-24)25(29)26-16-18-27(19-17-26)34(30,31)23-13-7-4-8-14-23/h3-15,20H,2,16-19H2,1H3
InChIKeyABBBTFKZOLNWIP-UHFFFAOYSA-N
XLogP3.05
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119577413
N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9496000
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
CID 110828976
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 18073914
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
N,N-dimethyl-2-[4-[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperazin-1-yl]acetamide
CID 43020036
4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109064308

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (CID 24818212) is 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is ABBBTFKZOLNWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-2-28(22-11-5-3-6-12-22)35(32,33)24-15-9-10-21(20-24)25(29)26-16-18-27(19-17-26)34(30,31)23-13-7-4-8-14-23/h3-15,20H,2,16-19H2,1H3.
What are the key properties of 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 513.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 24818212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).