N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C25H21FN2O4S — CID 167846629

IUPACN-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1cccc2cccnc12
InChIInChI=1S/C25H21FN2O4S/c26-21-8-6-18(7-9-21)16-28(17-20-4-1-3-19-5-2-12-27-25(19)20)33(29,30)22-10-11-23-24(15-22)32-14-13-31-23/h1-12,15H,13-14,16-17H2
InChIKeyWOHNFSAHEOOUAL-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.54
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 167846629) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID167846629
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1cccc2cccnc12
InChIInChI=1S/C25H21FN2O4S/c26-21-8-6-18(7-9-21)16-28(17-20-4-1-3-19-5-2-12-27-25(19)20)33(29,30)22-10-11-23-24(15-22)32-14-13-31-23/h1-12,15H,13-14,16-17H2
InChIKeyWOHNFSAHEOOUAL-UHFFFAOYSA-N
XLogP4.54
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169997
4-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1165698
N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1168680
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1436889
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51671736
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 3184316
methyl 3-[(4-fluorophenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
CID 1165730
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 1169159
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164040
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 167846629) is N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1cccc2cccnc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WOHNFSAHEOOUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-21-8-6-18(7-9-21)16-28(17-20-4-1-3-19-5-2-12-27-25(19)20)33(29,30)22-10-11-23-24(15-22)32-14-13-31-23/h1-12,15H,13-14,16-17H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 464.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(quinolin-8-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 167846629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).