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

C18H19F2N3O5S — CID 42602790

IUPAC2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C18H19F2N3O5S/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
InChIKeyAMZJMQRBYXAWAH-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.23
Rot. Bonds5

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

2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide (PubChem CID 42602790) has the molecular formula C18H19F2N3O5S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide
PubChem CID42602790
Molecular FormulaC18H19F2N3O5S
Molecular Weight427.43 g/mol
Exact Mass427.10
IUPAC Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C18H19F2N3O5S/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
InChIKeyAMZJMQRBYXAWAH-UHFFFAOYSA-N
XLogP2.23
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide?
The IUPAC name of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide (CID 42602790) is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide is COc1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.
What is the InChIKey of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide?
The InChIKey is AMZJMQRBYXAWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S/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.
What are the key properties of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide?
2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide has a molecular weight of 427.43 g/mol, XLogP of 2.23, 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 is sourced from PubChem (CID 42602790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).