N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H24FN3O5S — CID 30269535

IUPACN-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H24FN3O5S/c1-23-7-9-24(10-8-23)21(26)15-25(17-4-2-3-16(22)13-17)31(27,28)18-5-6-19-20(14-18)30-12-11-29-19/h2-6,13-14H,7-12,15H2,1H3
InChIKeyCBLMCOQOAXENSR-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.57
Rot. Bonds5

About N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 30269535) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID30269535
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H24FN3O5S/c1-23-7-9-24(10-8-23)21(26)15-25(17-4-2-3-16(22)13-17)31(27,28)18-5-6-19-20(14-18)30-12-11-29-19/h2-6,13-14H,7-12,15H2,1H3
InChIKeyCBLMCOQOAXENSR-UHFFFAOYSA-N
XLogP1.57
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058
N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43900271
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43899725
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 21366839
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
CID 43899726
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
2-[3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)anilino]-N,N-dimethylacetamide
CID 19260298
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 29410978
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 30269535) is N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN1CCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CBLMCOQOAXENSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-23-7-9-24(10-8-23)21(26)15-25(17-4-2-3-16(22)13-17)31(27,28)18-5-6-19-20(14-18)30-12-11-29-19/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 449.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 30269535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).