N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide

C18H18F2N2O5S — CID 42869602

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NCc2ccc3c(c2)OCO3)C1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2N2O5S/c1-22-18(13-7-12(19)3-4-14(13)20)17(9-27-22)28(23,24)21-8-11-2-5-15-16(6-11)26-10-25-15/h2-7,17-18,21H,8-10H2,1H3
InChIKeyIPIRYYOELVZKCS-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.10
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide (PubChem CID 42869602) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
PubChem CID42869602
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCN1OCC(S(=O)(=O)NCc2ccc3c(c2)OCO3)C1c1cc(F)ccc1F
InChIInChI=1S/C18H18F2N2O5S/c1-22-18(13-7-12(19)3-4-14(13)20)17(9-27-22)28(23,24)21-8-11-2-5-15-16(6-11)26-10-25-15/h2-7,17-18,21H,8-10H2,1H3
InChIKeyIPIRYYOELVZKCS-UHFFFAOYSA-N
XLogP2.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 83280968
(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 93000351
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
5-(aminomethyl)-1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(2,5-difluorophenyl)piperidin-2-one
CID 171342889

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide (CID 42869602) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide is CN1OCC(S(=O)(=O)NCc2ccc3c(c2)OCO3)C1c1cc(F)ccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
The InChIKey is IPIRYYOELVZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-22-18(13-7-12(19)3-4-14(13)20)17(9-27-22)28(23,24)21-8-11-2-5-15-16(6-11)26-10-25-15/h2-7,17-18,21H,8-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide has a molecular weight of 412.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 42869602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).