3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C24H32F2N4O6S2 — CID 46088874

IUPAC3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H32F2N4O6S2/c1-35-23-5-4-20(37(31,32)27-7-2-8-28-13-15-36-16-14-28)18-22(23)29-9-11-30(12-10-29)38(33,34)24-6-3-19(25)17-21(24)26/h3-6,17-18,27H,2,7-16H2,1H3
InChIKeyZLBSLHZVAKULPK-UHFFFAOYSA-N
MW574.67 g/mol
LogP1.48
Rot. Bonds10

About 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 46088874) has the molecular formula C24H32F2N4O6S2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID46088874
Molecular FormulaC24H32F2N4O6S2
Molecular Weight574.67 g/mol
Exact Mass574.17
IUPAC Name3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H32F2N4O6S2/c1-35-23-5-4-20(37(31,32)27-7-2-8-28-13-15-36-16-14-28)18-22(23)29-9-11-30(12-10-29)38(33,34)24-6-3-19(25)17-21(24)26/h3-6,17-18,27H,2,7-16H2,1H3
InChIKeyZLBSLHZVAKULPK-UHFFFAOYSA-N
XLogP1.48
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088739
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088632
5-fluoro-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6487446
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769958
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088866
3-(4-butylsulfonylpiperazin-1-yl)-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088808
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
2-methoxy-5-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110300194
3-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 46088867

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 46088874) is 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is ZLBSLHZVAKULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O6S2/c1-35-23-5-4-20(37(31,32)27-7-2-8-28-13-15-36-16-14-28)18-22(23)29-9-11-30(12-10-29)38(33,34)24-6-3-19(25)17-21(24)26/h3-6,17-18,27H,2,7-16H2,1H3.
What are the key properties of 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 574.67 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46088874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).