N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H22FNO5S — CID 19260194

IUPACN-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H22FNO5S/c1-2-28-19-9-7-18(8-10-19)25(16-17-5-3-4-6-21(17)24)31(26,27)20-11-12-22-23(15-20)30-14-13-29-22/h3-12,15H,2,13-14,16H2,1H3
InChIKeyJHQQISFYYUGPTM-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.39
Rot. Bonds7

About N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260194) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260194
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC NameN-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H22FNO5S/c1-2-28-19-9-7-18(8-10-19)25(16-17-5-3-4-6-21(17)24)31(26,27)20-11-12-22-23(15-20)30-14-13-29-22/h3-12,15H,2,13-14,16H2,1H3
InChIKeyJHQQISFYYUGPTM-UHFFFAOYSA-N
XLogP4.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260192
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-(4-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260329
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643325
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 42841700
4-chloro-N-[(2-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46152500
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
N-butyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231934
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126032972
N-[(2-fluorophenyl)methyl]-N-phenylbenzenesulfonamide
CID 967232
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260194) is N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCOc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JHQQISFYYUGPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-2-28-19-9-7-18(8-10-19)25(16-17-5-3-4-6-21(17)24)31(26,27)20-11-12-22-23(15-20)30-14-13-29-22/h3-12,15H,2,13-14,16H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 443.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).