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

C19H21F2N3O5S — CID 42602833

IUPAC2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C19H21F2N3O5S/c1-23(13-6-7-15(27-2)14(12-13)24-10-8-22-9-11-24)30(25,26)17-5-3-4-16-18(17)29-19(20,21)28-16/h3-7,12,22H,8-11H2,1-2H3
InChIKeyTUTPAAUYDCNWKI-UHFFFAOYSA-N
MW441.46 g/mol
LogP2.25
Rot. Bonds5

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

2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide (PubChem CID 42602833) has the molecular formula C19H21F2N3O5S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide.

Molecular Properties

Compound Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide
PubChem CID42602833
Molecular FormulaC19H21F2N3O5S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C19H21F2N3O5S/c1-23(13-6-7-15(27-2)14(12-13)24-10-8-22-9-11-24)30(25,26)17-5-3-4-16-18(17)29-19(20,21)28-16/h3-7,12,22H,8-11H2,1-2H3
InChIKeyTUTPAAUYDCNWKI-UHFFFAOYSA-N
XLogP2.25
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
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)-N-methyl-1,3-benzodioxole-4-sulfonamide?
The IUPAC name of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide (CID 42602833) is 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide.
What is the SMILES notation for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide?
The canonical SMILES for 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.
What is the InChIKey of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide?
The InChIKey is TUTPAAUYDCNWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S/c1-23(13-6-7-15(27-2)14(12-13)24-10-8-22-9-11-24)30(25,26)17-5-3-4-16-18(17)29-19(20,21)28-16/h3-7,12,22H,8-11H2,1-2H3.
What are the key properties of 2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide?
2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-N-methyl-1,3-benzodioxole-4-sulfonamide has a molecular weight of 441.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 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)-N-methyl-1,3-benzodioxole-4-sulfonamide is sourced from PubChem (CID 42602833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).