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

C19H18BrClN2O3S — CID 4704826

IUPAC4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrClN2O3S/c1-2-3-12-22-18-19(27(24,25)16-10-6-14(20)7-11-16)23-17(26-18)13-4-8-15(21)9-5-13/h4-11,22H,2-3,12H2,1H3
InChIKeyBSQUSZOEGQOEDW-UHFFFAOYSA-N
MW469.79 g/mol
LogP5.80
Rot. Bonds7

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

4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine (PubChem CID 4704826) has the molecular formula C19H18BrClN2O3S and a molecular weight of 469.79 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
PubChem CID4704826
Molecular FormulaC19H18BrClN2O3S
Molecular Weight469.79 g/mol
Exact Mass467.99
IUPAC Name4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrClN2O3S/c1-2-3-12-22-18-19(27(24,25)16-10-6-14(20)7-11-16)23-17(26-18)13-4-8-15(21)9-5-13/h4-11,22H,2-3,12H2,1H3
InChIKeyBSQUSZOEGQOEDW-UHFFFAOYSA-N
XLogP5.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.79
LogP ≤ 55.80
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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Related Compounds

4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
CID 18824702
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 4704848
N-butyl-2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
CID 18824708
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
CID 4704867
2-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 4704793
N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine
CID 18826859
4-(4-chlorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3-oxazol-5-amine
CID 18827102
4-(4-bromophenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-2-phenyl-1,3-oxazol-5-amine
CID 18824900
2-(4-bromophenyl)-4-(4-chlorophenyl)sulfonyl-N-(3,5-dimethylphenyl)-1,3-oxazol-5-amine
CID 18825997
2-(4-bromophenyl)-4-(4-bromophenyl)sulfonyl-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18826024
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-cyclohexyl-1,3-oxazol-5-amine
CID 4704846

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine (CID 4704826) is 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine is CCCCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine?
The InChIKey is BSQUSZOEGQOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O3S/c1-2-3-12-22-18-19(27(24,25)16-10-6-14(20)7-11-16)23-17(26-18)13-4-8-15(21)9-5-13/h4-11,22H,2-3,12H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine?
4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine has a molecular weight of 469.79 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-chlorophenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 4704826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).