2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride

C20H24ClF2N3O5S — CID 67095069

IUPAC2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C20H23F2N3O5S.ClH/c1-23-9-11-25(12-10-23)15-13-14(7-8-16(15)28-3)24(2)31(26,27)18-6-4-5-17-19(18)30-20(21,22)29-17;/h4-8,13H,9-12H2,1-3H3;1H
InChIKeyIMDYLVMCIRQSDQ-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.02
Rot. Bonds5

About 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride

2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride (PubChem CID 67095069) has the molecular formula C20H24ClF2N3O5S and a molecular weight of 491.94 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride
PubChem CID67095069
Molecular FormulaC20H24ClF2N3O5S
Molecular Weight491.94 g/mol
Exact Mass491.11
IUPAC Name2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C20H23F2N3O5S.ClH/c1-23-9-11-25(12-10-23)15-13-14(7-8-16(15)28-3)24(2)31(26,27)18-6-4-5-17-19(18)30-20(21,22)29-17;/h4-8,13H,9-12H2,1-3H3;1H
InChIKeyIMDYLVMCIRQSDQ-UHFFFAOYSA-N
XLogP3.02
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The IUPAC name of 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride (CID 67095069) is 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride.
What is the SMILES notation for 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The canonical SMILES for 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride is COc1ccc(N(C)S(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1N1CCN(C)CC1.Cl.
What is the InChIKey of 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride?
The InChIKey is IMDYLVMCIRQSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S.ClH/c1-23-9-11-25(12-10-23)15-13-14(7-8-16(15)28-3)24(2)31(26,27)18-6-4-5-17-19(18)30-20(21,22)29-17;/h4-8,13H,9-12H2,1-3H3;1H.
What are the key properties of 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride?
2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride has a molecular weight of 491.94 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-N-methyl-1,3-benzodioxole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 67095069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).