3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide

C19H27N3O5S — CID 56511421

IUPAC3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C19H27N3O5S/c1-27-13-8-20-28(25,26)17-7-3-6-16(14-17)19(24)22-11-9-21(10-12-22)18(23)15-4-2-5-15/h3,6-7,14-15,20H,2,4-5,8-13H2,1H3
InChIKeyAOVVQIUURDQPLQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.70
Rot. Bonds7

About 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide

3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 56511421) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID56511421
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c1
InChIInChI=1S/C19H27N3O5S/c1-27-13-8-20-28(25,26)17-7-3-6-16(14-17)19(24)22-11-9-21(10-12-22)18(23)15-4-2-5-15/h3,6-7,14-15,20H,2,4-5,8-13H2,1H3
InChIKeyAOVVQIUURDQPLQ-UHFFFAOYSA-N
XLogP0.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.70
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

4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56512190
N-(2-methoxyethyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 55565689
N-(2-methoxyethyl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55565587
3-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119377248
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119409333
N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55566298
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
N-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
3-(2-methoxyethylsulfamoyl)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999775
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 77090776

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide (CID 56511421) is 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c1.
What is the InChIKey of 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is AOVVQIUURDQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-27-13-8-20-28(25,26)17-7-3-6-16(14-17)19(24)22-11-9-21(10-12-22)18(23)15-4-2-5-15/h3,6-7,14-15,20H,2,4-5,8-13H2,1H3.
What are the key properties of 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide?
3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 56511421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).