1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine

C17H18FNO3S — CID 11551746

IUPAC1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
SMILESCNCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H18FNO3S/c1-19-11-12-7-8-22-17-10-15(5-6-16(12)17)23(20,21)14-4-2-3-13(18)9-14/h2-6,9-10,12,19H,7-8,11H2,1H3
InChIKeyCMBQRJBKIHWCAN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.74
Rot. Bonds4

About 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine

1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine (PubChem CID 11551746) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
PubChem CID11551746
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
SMILESCNCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H18FNO3S/c1-19-11-12-7-8-22-17-10-15(5-6-16(12)17)23(20,21)14-4-2-3-13(18)9-14/h2-6,9-10,12,19H,7-8,11H2,1H3
InChIKeyCMBQRJBKIHWCAN-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine (CID 11551746) is 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine is CNCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The InChIKey is CMBQRJBKIHWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-19-11-12-7-8-22-17-10-15(5-6-16(12)17)23(20,21)14-4-2-3-13(18)9-14/h2-6,9-10,12,19H,7-8,11H2,1H3.
What are the key properties of 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine has a molecular weight of 335.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine is sourced from PubChem (CID 11551746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).