6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine

C22H27FN2O3S — CID 174530455

IUPAC6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine
SMILES[H]/N=C(/CCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)CC(C)NC
InChIInChI=1S/C22H27FN2O3S/c1-15(25-2)12-18(24)7-6-16-10-11-28-22-14-20(8-9-21(16)22)29(26,27)19-5-3-4-17(23)13-19/h3-5,8-9,13-16,24-25H,6-7,10-12H2,1-2H3/b24-18-
InChIKeyYTHIVNZAGQVCMZ-MOHJPFBDSA-N
MW418.53 g/mol
LogP4.32
Rot. Bonds8

About 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine

6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine (PubChem CID 174530455) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine.

Molecular Properties

Compound Name6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine
PubChem CID174530455
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine
SMILES[H]/N=C(/CCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)CC(C)NC
InChIInChI=1S/C22H27FN2O3S/c1-15(25-2)12-18(24)7-6-16-10-11-28-22-14-20(8-9-21(16)22)29(26,27)19-5-3-4-17(23)13-19/h3-5,8-9,13-16,24-25H,6-7,10-12H2,1-2H3/b24-18-
InChIKeyYTHIVNZAGQVCMZ-MOHJPFBDSA-N
XLogP4.32
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine?
The IUPAC name of 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine (CID 174530455) is 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine.
What is the SMILES notation for 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine?
The canonical SMILES for 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine is [H]/N=C(/CCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)CC(C)NC.
What is the InChIKey of 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine?
The InChIKey is YTHIVNZAGQVCMZ-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15(25-2)12-18(24)7-6-16-10-11-28-22-14-20(8-9-21(16)22)29(26,27)19-5-3-4-17(23)13-19/h3-5,8-9,13-16,24-25H,6-7,10-12H2,1-2H3/b24-18-.
What are the key properties of 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine?
6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine has a molecular weight of 418.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine is sourced from PubChem (CID 174530455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).