3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C25H32ClFN4O5S — CID 46088739

IUPAC3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C25H32ClFN4O5S/c1-35-24-6-4-20(37(33,34)28-7-2-8-29-13-15-36-16-14-29)18-23(24)30-9-11-31(12-10-30)25(32)21-17-19(27)3-5-22(21)26/h3-6,17-18,28H,2,7-16H2,1H3
InChIKeyZAWJRYIAKVMZSF-UHFFFAOYSA-N
MW555.07 g/mol
LogP2.45
Rot. Bonds9

About 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 46088739) has the molecular formula C25H32ClFN4O5S and a molecular weight of 555.07 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID46088739
Molecular FormulaC25H32ClFN4O5S
Molecular Weight555.07 g/mol
Exact Mass554.18
IUPAC Name3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C25H32ClFN4O5S/c1-35-24-6-4-20(37(33,34)28-7-2-8-29-13-15-36-16-14-29)18-23(24)30-9-11-31(12-10-30)25(32)21-17-19(27)3-5-22(21)26/h3-6,17-18,28H,2,7-16H2,1H3
InChIKeyZAWJRYIAKVMZSF-UHFFFAOYSA-N
XLogP2.45
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 52.45
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-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088874
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088632
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
4-methoxy-N-(3-methoxypropyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 9003804
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
5-fluoro-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6487446
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
4-methoxy-N-(2-methoxyethyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzenesulfonamide
CID 46088510
N-[2-methoxy-5-(2-morpholin-4-ylethylsulfamoyl)phenyl]acetamide
CID 8777848
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 46088739) is 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is ZAWJRYIAKVMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O5S/c1-35-24-6-4-20(37(33,34)28-7-2-8-29-13-15-36-16-14-29)18-23(24)30-9-11-31(12-10-30)25(32)21-17-19(27)3-5-22(21)26/h3-6,17-18,28H,2,7-16H2,1H3.
What are the key properties of 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 555.07 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46088739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).