2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide

C19H21FN2O4S — CID 66917435

IUPAC2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide
SMILESCN(CC(N)=O)CC1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H21FN2O4S/c1-22(12-19(21)23)11-15-7-5-13-6-8-17(10-18(13)26-15)27(24,25)16-4-2-3-14(20)9-16/h2-4,6,8-10,15H,5,7,11-12H2,1H3,(H2,21,23)
InChIKeySMICHBMVUCBANH-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.77
Rot. Bonds6

About 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide

2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide (PubChem CID 66917435) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide
PubChem CID66917435
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide
SMILESCN(CC(N)=O)CC1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H21FN2O4S/c1-22(12-19(21)23)11-15-7-5-13-6-8-17(10-18(13)26-15)27(24,25)16-4-2-3-14(20)9-16/h2-4,6,8-10,15H,5,7,11-12H2,1H3,(H2,21,23)
InChIKeySMICHBMVUCBANH-UHFFFAOYSA-N
XLogP1.77
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide?
The IUPAC name of 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide (CID 66917435) is 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide.
What is the SMILES notation for 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide?
The canonical SMILES for 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide is CN(CC(N)=O)CC1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1.
What is the InChIKey of 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide?
The InChIKey is SMICHBMVUCBANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-22(12-19(21)23)11-15-7-5-13-6-8-17(10-18(13)26-15)27(24,25)16-4-2-3-14(20)9-16/h2-4,6,8-10,15H,5,7,11-12H2,1H3,(H2,21,23).
What are the key properties of 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide?
2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide has a molecular weight of 392.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 66917435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).