4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine

C21H18BrClN4O3S — CID 4704867

IUPAC4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C21H18BrClN4O3S/c22-16-4-8-18(9-5-16)31(28,29)21-20(25-10-1-12-27-13-11-24-14-27)30-19(26-21)15-2-6-17(23)7-3-15/h2-9,11,13-14,25H,1,10,12H2
InChIKeyZMFFXGMVGSKCQB-UHFFFAOYSA-N
MW521.82 g/mol
LogP5.29
Rot. Bonds8

About 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine

4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine (PubChem CID 4704867) has the molecular formula C21H18BrClN4O3S and a molecular weight of 521.82 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
PubChem CID4704867
Molecular FormulaC21H18BrClN4O3S
Molecular Weight521.82 g/mol
Exact Mass520.00
IUPAC Name4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCn1ccnc1
InChIInChI=1S/C21H18BrClN4O3S/c22-16-4-8-18(9-5-16)31(28,29)21-20(25-10-1-12-27-13-11-24-14-27)30-19(26-21)15-2-6-17(23)7-3-15/h2-9,11,13-14,25H,1,10,12H2
InChIKeyZMFFXGMVGSKCQB-UHFFFAOYSA-N
XLogP5.29
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.82
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine (CID 4704867) is 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine is O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCn1ccnc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
The InChIKey is ZMFFXGMVGSKCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O3S/c22-16-4-8-18(9-5-16)31(28,29)21-20(25-10-1-12-27-13-11-24-14-27)30-19(26-21)15-2-6-17(23)7-3-15/h2-9,11,13-14,25H,1,10,12H2.
What are the key properties of 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine?
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine has a molecular weight of 521.82 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 4704867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).