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

C17H18FNO4S — CID 31391555

IUPACN-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(Cc1ccccc1F)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO4S/c1-19(12-13-5-2-3-6-15(13)18)24(20,21)14-7-8-16-17(11-14)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyXTWHIBKQBWTETC-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.81
Rot. Bonds4

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

N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 31391555) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID31391555
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC NameN-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCN(Cc1ccccc1F)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO4S/c1-19(12-13-5-2-3-6-15(13)18)24(20,21)14-7-8-16-17(11-14)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyXTWHIBKQBWTETC-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-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937737
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
3-bromo-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937738
N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260194
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391415
N-[2-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32790776
3-bromo-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30329135
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55873119
4-(aminomethyl)-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 43578997
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 31391555) is N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CN(Cc1ccccc1F)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is XTWHIBKQBWTETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-19(12-13-5-2-3-6-15(13)18)24(20,21)14-7-8-16-17(11-14)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2-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-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 31391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).