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

C20H21BrN2O3S — CID 18824702

IUPAC4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-3-4-13-22-19-20(27(24,25)17-11-9-16(21)10-12-17)23-18(26-19)15-7-5-14(2)6-8-15/h5-12,22H,3-4,13H2,1-2H3
InChIKeyLQZSUJDKBKGJHA-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.46
Rot. Bonds7

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

4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine (PubChem CID 18824702) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
PubChem CID18824702
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine
SMILESCCCCNc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-3-4-13-22-19-20(27(24,25)17-11-9-16(21)10-12-17)23-18(26-19)15-7-5-14(2)6-8-15/h5-12,22H,3-4,13H2,1-2H3
InChIKeyLQZSUJDKBKGJHA-UHFFFAOYSA-N
XLogP5.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.46
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-chlorophenyl)-1,3-oxazol-5-amine
CID 4704826
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-butyl-1,3-oxazol-5-amine
CID 18825792
N-butyl-2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-amine
CID 18824708
N-[4-(4-bromophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 18825155
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(2-methoxyethyl)-1,3-oxazol-5-amine
CID 4704848
2-(4-bromophenyl)-4-(4-bromophenyl)sulfonyl-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18826024
4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-oxazol-5-amine
CID 2332939
4-(benzenesulfonyl)-2-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18825794
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazol-5-amine
CID 4704867
2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-oxazol-5-amine
CID 18824775
4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 18826304
2-(4-ethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18826141

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine (CID 18824702) is 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine is CCCCNc1oc(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine?
The InChIKey is LQZSUJDKBKGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-3-4-13-22-19-20(27(24,25)17-11-9-16(21)10-12-17)23-18(26-19)15-7-5-14(2)6-8-15/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine?
4-(4-bromophenyl)sulfonyl-N-butyl-2-(4-methylphenyl)-1,3-oxazol-5-amine has a molecular weight of 449.37 g/mol, XLogP of 5.46, 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-methylphenyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 18824702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).