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

C20H25FN2O3S — CID 11516706

IUPACN-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H25FN2O3S/c1-23(2)11-4-10-22-19-9-12-26-20-14-17(7-8-18(19)20)27(24,25)16-6-3-5-15(21)13-16/h3,5-8,13-14,19,22H,4,9-12H2,1-2H3
InChIKeyGHVDRLGJJSPFQW-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.02
Rot. Bonds7

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

N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 11516706) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID11516706
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC NameN-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H25FN2O3S/c1-23(2)11-4-10-22-19-9-12-26-20-14-17(7-8-18(19)20)27(24,25)16-6-3-5-15(21)13-16/h3,5-8,13-14,19,22H,4,9-12H2,1-2H3
InChIKeyGHVDRLGJJSPFQW-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 11516706) is N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GHVDRLGJJSPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-23(2)11-4-10-22-19-9-12-26-20-14-17(7-8-18(19)20)27(24,25)16-6-3-5-15(21)13-16/h3,5-8,13-14,19,22H,4,9-12H2,1-2H3.
What are the key properties of N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 392.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 11516706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).