2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H18ClFN2O5S — CID 39621377

IUPAC2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H18ClFN2O5S/c1-2-22(28(24,25)16-5-3-4-13(19)18(16)20)11-17(23)21-12-6-7-14-15(10-12)27-9-8-26-14/h3-7,10H,2,8-9,11H2,1H3,(H,21,23)
InChIKeyIUQFHFJPEWZDQR-UHFFFAOYSA-N
MW428.87 g/mol
LogP2.90
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 39621377) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID39621377
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H18ClFN2O5S/c1-2-22(28(24,25)16-5-3-4-13(19)18(16)20)11-17(23)21-12-6-7-14-15(10-12)27-9-8-26-14/h3-7,10H,2,8-9,11H2,1H3,(H,21,23)
InChIKeyIUQFHFJPEWZDQR-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 3163586
methyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]acetate
CID 54979377
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26417495
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
CID 25161961
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoro-2-methylsulfonylanilino)acetamide
CID 22305328
2-[(3-chloro-2-fluorophenyl)sulfonyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 39632702
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 45372456
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 39621377) is 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is IUQFHFJPEWZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c1-2-22(28(24,25)16-5-3-4-13(19)18(16)20)11-17(23)21-12-6-7-14-15(10-12)27-9-8-26-14/h3-7,10H,2,8-9,11H2,1H3,(H,21,23).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 428.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 39621377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).