N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H18FNO4S — CID 31391407

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO4S/c1-19(12-13-4-2-5-14(18)10-13)24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-11H,3,8-9,12H2,1H3
InChIKeyKTFASGOJNOBFMX-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.81
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 31391407) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID31391407
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO4S/c1-19(12-13-4-2-5-14(18)10-13)24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-11H,3,8-9,12H2,1H3
InChIKeyKTFASGOJNOBFMX-UHFFFAOYSA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 78793283
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391415
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-difluoro-N-methylbenzenesulfonamide
CID 31392013
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55373201
3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
CID 166402631
3-amino-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 43256607
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 30142906

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 31391407) is N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is KTFASGOJNOBFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-19(12-13-4-2-5-14(18)10-13)24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-11H,3,8-9,12H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 351.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 31391407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).