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

C15H14FNO4S — CID 3434417

IUPACN-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H14FNO4S/c1-2-17(11-7-8-13-14(9-11)21-10-20-13)22(18,19)15-6-4-3-5-12(15)16/h3-9H,2,10H2,1H3
InChIKeyTUVUJBVCSXICJB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.77
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide (PubChem CID 3434417) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
PubChem CID3434417
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
SMILESCCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H14FNO4S/c1-2-17(11-7-8-13-14(9-11)21-10-20-13)22(18,19)15-6-4-3-5-12(15)16/h3-9H,2,10H2,1H3
InChIKeyTUVUJBVCSXICJB-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-ethylnaphthalene-2-sulfonamide
CID 3750088
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
N-(1,3-benzodioxol-5-yl)-3,5-dichloro-N-ethyl-2-hydroxybenzenesulfonamide
CID 3875916
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
2-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 42841698
N-(3-amino-4-fluorophenyl)-N-ethyl-2-methylbenzenesulfonamide
CID 39444309
N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10568486
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132618535
N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260194

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide (CID 3434417) is N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide is CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide?
The InChIKey is TUVUJBVCSXICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-2-17(11-7-8-13-14(9-11)21-10-20-13)22(18,19)15-6-4-3-5-12(15)16/h3-9H,2,10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide has a molecular weight of 323.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide is sourced from PubChem (CID 3434417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).