2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate

C23H19F2NO6S — CID 141088358

IUPAC2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C23H19F2NO6S/c1-33(28,29)30-13-12-15-6-8-16(9-7-15)18-4-2-3-5-19(18)22(27)26-17-10-11-20-21(14-17)32-23(24,25)31-20/h2-11,14H,12-13H2,1H3,(H,26,27)
InChIKeyUWQIZUCKSJQHIW-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.45
Rot. Bonds7

About 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate

2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate (PubChem CID 141088358) has the molecular formula C23H19F2NO6S and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate
PubChem CID141088358
Molecular FormulaC23H19F2NO6S
Molecular Weight475.47 g/mol
Exact Mass475.09
IUPAC Name2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C23H19F2NO6S/c1-33(28,29)30-13-12-15-6-8-16(9-7-15)18-4-2-3-5-19(18)22(27)26-17-10-11-20-21(14-17)32-23(24,25)31-20/h2-11,14H,12-13H2,1H3,(H,26,27)
InChIKeyUWQIZUCKSJQHIW-UHFFFAOYSA-N
XLogP4.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-[2-(ethylcarbamoylamino)ethyl]phenyl]benzamide
CID 10434742
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
CID 118084149
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
2-chloro-N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]benzamide
CID 26954210
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoro-5-sulfamoylbenzamide
CID 47013774
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate (CID 141088358) is 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(-c2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate?
The InChIKey is UWQIZUCKSJQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO6S/c1-33(28,29)30-13-12-15-6-8-16(9-7-15)18-4-2-3-5-19(18)22(27)26-17-10-11-20-21(14-17)32-23(24,25)31-20/h2-11,14H,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate?
2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate has a molecular weight of 475.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]phenyl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 141088358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).