3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide

C18H18FNO5S — CID 35327498

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
SMILESCc1ccc(F)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18FNO5S/c1-12-2-4-14(19)15(10-12)20-18(21)6-9-26(22,23)13-3-5-16-17(11-13)25-8-7-24-16/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyQNROSBRPLKYCME-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.71
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide (PubChem CID 35327498) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
PubChem CID35327498
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
SMILESCc1ccc(F)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18FNO5S/c1-12-2-4-14(19)15(10-12)20-18(21)6-9-26(22,23)13-3-5-16-17(11-13)25-8-7-24-16/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyQNROSBRPLKYCME-UHFFFAOYSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 30951474
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 8702322
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37036057
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119475033

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide (CID 35327498) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide is Cc1ccc(F)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide?
The InChIKey is QNROSBRPLKYCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-12-2-4-14(19)15(10-12)20-18(21)6-9-26(22,23)13-3-5-16-17(11-13)25-8-7-24-16/h2-5,10-11H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide has a molecular weight of 379.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide is sourced from PubChem (CID 35327498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).