N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine

C20H21ClFN3O3S — CID 2219681

IUPACN-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O3S/c1-25(2)13-5-12-23-19-20(29(26,27)15-10-8-14(22)9-11-15)24-18(28-19)16-6-3-4-7-17(16)21/h3-4,6-11,23H,5,12-13H2,1-2H3
InChIKeyZHSXNWKLLXOUNW-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.33
Rot. Bonds8

About N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 2219681) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID2219681
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O3S/c1-25(2)13-5-12-23-19-20(29(26,27)15-10-8-14(22)9-11-15)24-18(28-19)16-6-3-4-7-17(16)21/h3-4,6-11,23H,5,12-13H2,1-2H3
InChIKeyZHSXNWKLLXOUNW-UHFFFAOYSA-N
XLogP4.33
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (CID 2219681) is N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ZHSXNWKLLXOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-25(2)13-5-12-23-19-20(29(26,27)15-10-8-14(22)9-11-15)24-18(28-19)16-6-3-4-7-17(16)21/h3-4,6-11,23H,5,12-13H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 437.92 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2219681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).