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

C22H25FN2O5S — CID 43900271

IUPACN-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC1CCCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H25FN2O5S/c1-16-4-3-9-24(14-16)22(26)15-25(18-6-2-5-17(23)12-18)31(27,28)19-7-8-20-21(13-19)30-11-10-29-20/h2,5-8,12-13,16H,3-4,9-11,14-15H2,1H3
InChIKeyULFMGMPLOQPEAG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.05
Rot. Bonds5

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

N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43900271) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID43900271
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC NameN-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC1CCCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H25FN2O5S/c1-16-4-3-9-24(14-16)22(26)15-25(18-6-2-5-17(23)12-18)31(27,28)19-7-8-20-21(13-19)30-11-10-29-20/h2,5-8,12-13,16H,3-4,9-11,14-15H2,1H3
InChIKeyULFMGMPLOQPEAG-UHFFFAOYSA-N
XLogP3.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30269535
N-methyl-N-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51884778
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058
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
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852
N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30267049
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-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
N-(3-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 3154525
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43900353
N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30301452

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43900271) is N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC1CCCN(C(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ULFMGMPLOQPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-16-4-3-9-24(14-16)22(26)15-25(18-6-2-5-17(23)12-18)31(27,28)19-7-8-20-21(13-19)30-11-10-29-20/h2,5-8,12-13,16H,3-4,9-11,14-15H2,1H3.
What are the key properties of N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 448.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43900271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).