N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

C18H18FNO4S — CID 46977615

IUPACN-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccc(F)cc1)C1OCCc2ccccc21
InChIInChI=1S/C18H18FNO4S/c19-14-5-7-15(8-6-14)25(22,23)12-10-20-18(21)17-16-4-2-1-3-13(16)9-11-24-17/h1-8,17H,9-12H2,(H,20,21)
InChIKeyKSJDKRJBTIPLIK-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.03
Rot. Bonds5

About N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide

N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 46977615) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID46977615
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC NameN-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccc(F)cc1)C1OCCc2ccccc21
InChIInChI=1S/C18H18FNO4S/c19-14-5-7-15(8-6-14)25(22,23)12-10-20-18(21)17-16-4-2-1-3-13(16)9-11-24-17/h1-8,17H,9-12H2,(H,20,21)
InChIKeyKSJDKRJBTIPLIK-UHFFFAOYSA-N
XLogP2.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 46977615) is N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NCCS(=O)(=O)c1ccc(F)cc1)C1OCCc2ccccc21.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is KSJDKRJBTIPLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c19-14-5-7-15(8-6-14)25(22,23)12-10-20-18(21)17-16-4-2-1-3-13(16)9-11-24-17/h1-8,17H,9-12H2,(H,20,21).
What are the key properties of N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide?
N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfonylethyl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 46977615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).