N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide

C15H14FNO4S — CID 18141997

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3
InChIKeyDLUCPKYBTRZPJE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.59
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide (PubChem CID 18141997) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
PubChem CID18141997
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14FNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3
InChIKeyDLUCPKYBTRZPJE-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 51307602
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide
CID 39952464
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 42933754
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
CID 107598516

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide (CID 18141997) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is DLUCPKYBTRZPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 323.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 18141997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).