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

C21H26ClN3O4S — CID 42388817

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26ClN3O4S/c22-17-2-4-18(5-3-17)25-12-10-24(11-13-25)9-1-8-23-30(26,27)19-6-7-20-21(16-19)29-15-14-28-20/h2-7,16,23H,1,8-15H2
InChIKeyYUQPYMXJOWCKEP-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.60
Rot. Bonds7

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

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42388817) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42388817
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26ClN3O4S/c22-17-2-4-18(5-3-17)25-12-10-24(11-13-25)9-1-8-23-30(26,27)19-6-7-20-21(16-19)29-15-14-28-20/h2-7,16,23H,1,8-15H2
InChIKeyYUQPYMXJOWCKEP-UHFFFAOYSA-N
XLogP2.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.60
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-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 42388861
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
3-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 42267989
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]quinoline-3-sulfonamide;hydrochloride
CID 57391157

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42388817) is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YUQPYMXJOWCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c22-17-2-4-18(5-3-17)25-12-10-24(11-13-25)9-1-8-23-30(26,27)19-6-7-20-21(16-19)29-15-14-28-20/h2-7,16,23H,1,8-15H2.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 451.98 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).