3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C25H40N4O5S — CID 46088632

IUPAC3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H40N4O5S/c1-33-24-9-8-22(35(31,32)26-10-5-11-27-16-18-34-19-17-27)20-23(24)28-12-14-29(15-13-28)25(30)21-6-3-2-4-7-21/h8-9,20-21,26H,2-7,10-19H2,1H3
InChIKeyAQXSZXIVULRXEL-UHFFFAOYSA-N
MW508.69 g/mol
LogP1.92
Rot. Bonds9

About 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 46088632) has the molecular formula C25H40N4O5S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID46088632
Molecular FormulaC25H40N4O5S
Molecular Weight508.69 g/mol
Exact Mass508.27
IUPAC Name3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H40N4O5S/c1-33-24-9-8-22(35(31,32)26-10-5-11-27-16-18-34-19-17-27)20-23(24)28-12-14-29(15-13-28)25(30)21-6-3-2-4-7-21/h8-9,20-21,26H,2-7,10-19H2,1H3
InChIKeyAQXSZXIVULRXEL-UHFFFAOYSA-N
XLogP1.92
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088616
3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088739
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088874
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
N-[2-methoxy-5-(2-morpholin-4-ylethylsulfamoyl)phenyl]acetamide
CID 8777848
2-methoxy-5-(3-pyrrolidin-1-ylpropylsulfamoyl)benzamide
CID 53499321
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
3,4-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844162
1-(cyclobutanecarbonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindole-5-sulfonamide
CID 15996298
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92758585
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 46088632) is 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is AQXSZXIVULRXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5S/c1-33-24-9-8-22(35(31,32)26-10-5-11-27-16-18-34-19-17-27)20-23(24)28-12-14-29(15-13-28)25(30)21-6-3-2-4-7-21/h8-9,20-21,26H,2-7,10-19H2,1H3.
What are the key properties of 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 508.69 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46088632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).