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

C21H24BrN3O3S — CID 18825155

IUPACN-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCCCN(C)C)o2)c1
InChIInChI=1S/C21H24BrN3O3S/c1-15-6-4-7-16(14-15)19-24-21(20(28-19)23-12-5-13-25(2)3)29(26,27)18-10-8-17(22)9-11-18/h4,6-11,14,23H,5,12-13H2,1-3H3
InChIKeyPIQJRVSYVRHCQM-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.61
Rot. Bonds8

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

N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 18825155) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID18825155
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCCCN(C)C)o2)c1
InChIInChI=1S/C21H24BrN3O3S/c1-15-6-4-7-16(14-15)19-24-21(20(28-19)23-12-5-13-25(2)3)29(26,27)18-10-8-17(22)9-11-18/h4,6-11,14,23H,5,12-13H2,1-3H3
InChIKeyPIQJRVSYVRHCQM-UHFFFAOYSA-N
XLogP4.61
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine (CID 18825155) is N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(NCCCN(C)C)o2)c1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is PIQJRVSYVRHCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-15-6-4-7-16(14-15)19-24-21(20(28-19)23-12-5-13-25(2)3)29(26,27)18-10-8-17(22)9-11-18/h4,6-11,14,23H,5,12-13H2,1-3H3.
What are the key properties of N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 478.41 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 18825155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).