N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H26FN3O4S — CID 42388981

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26FN3O4S/c22-18-4-1-2-5-19(18)25-12-10-24(11-13-25)9-3-8-23-30(26,27)17-6-7-20-21(16-17)29-15-14-28-20/h1-2,4-7,16,23H,3,8-15H2
InChIKeyYOLOSHLJIAHANQ-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.09
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42388981) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42388981
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26FN3O4S/c22-18-4-1-2-5-19(18)25-12-10-24(11-13-25)9-3-8-23-30(26,27)17-6-7-20-21(16-17)29-15-14-28-20/h1-2,4-7,16,23H,3,8-15H2
InChIKeyYOLOSHLJIAHANQ-UHFFFAOYSA-N
XLogP2.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
4-ethoxy-3-fluoro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389063
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801179
(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 92660738
4-ethoxy-3-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42268240
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 20921822

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42388981) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YOLOSHLJIAHANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c22-18-4-1-2-5-19(18)25-12-10-24(11-13-25)9-3-8-23-30(26,27)17-6-7-20-21(16-17)29-15-14-28-20/h1-2,4-7,16,23H,3,8-15H2.
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 435.52 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42388981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).