2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride

C18H20ClF2N3O5S — CID 67095157

IUPAC2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H19F2N3O5S.ClH/c1-26-14-6-5-12(11-13(14)23-9-7-21-8-10-23)22-29(24,25)16-4-2-3-15-17(16)28-18(19,20)27-15;/h2-6,11,21-22H,7-10H2,1H3;1H
InChIKeyKVWWRNAZIYXWDN-UHFFFAOYSA-N
MW463.89 g/mol
LogP2.65
Rot. Bonds5

About 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride

2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride (PubChem CID 67095157) has the molecular formula C18H20ClF2N3O5S and a molecular weight of 463.89 g/mol. Its IUPAC name is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
PubChem CID67095157
Molecular FormulaC18H20ClF2N3O5S
Molecular Weight463.89 g/mol
Exact Mass463.08
IUPAC Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.Cl
InChIInChI=1S/C18H19F2N3O5S.ClH/c1-26-14-6-5-12(11-13(14)23-9-7-21-8-10-23)22-29(24,25)16-4-2-3-15-17(16)28-18(19,20)27-15;/h2-6,11,21-22H,7-10H2,1H3;1H
InChIKeyKVWWRNAZIYXWDN-UHFFFAOYSA-N
XLogP2.65
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride
CID 67095069
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
CID 44533201
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide
CID 56652729
4-bromo-5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)thiophene-2-sulfonamide
CID 18180179
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
4-methoxy-N-[3-(1-methoxyethyl)phenyl]-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 57334668
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
2,2-difluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1,3-benzodioxole-4-sulfonamide
CID 10180626
2,5-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 174398149
1-(5-fluoro-2-methoxyphenyl)piperazine;hydrochloride
CID 71756588
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The IUPAC name of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride (CID 67095157) is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride.
What is the SMILES notation for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The canonical SMILES for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride is COc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.Cl.
What is the InChIKey of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The InChIKey is KVWWRNAZIYXWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S.ClH/c1-26-14-6-5-12(11-13(14)23-9-7-21-8-10-23)22-29(24,25)16-4-2-3-15-17(16)28-18(19,20)27-15;/h2-6,11,21-22H,7-10H2,1H3;1H.
What are the key properties of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride?
2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride has a molecular weight of 463.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 67095157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).