N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine

C24H21BrN2O4S — CID 18890512

IUPACN-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3cccc(Br)c3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O4S/c1-2-30-20-11-13-21(14-12-20)32(28,29)24-23(26-16-17-7-4-3-5-8-17)31-22(27-24)18-9-6-10-19(25)15-18/h3-15,26H,2,16H2,1H3
InChIKeyFUABTIRSNNJNTP-UHFFFAOYSA-N
MW513.41 g/mol
LogP5.95
Rot. Bonds8

About N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine

N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine (PubChem CID 18890512) has the molecular formula C24H21BrN2O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine
PubChem CID18890512
Molecular FormulaC24H21BrN2O4S
Molecular Weight513.41 g/mol
Exact Mass512.04
IUPAC NameN-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3cccc(Br)c3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O4S/c1-2-30-20-11-13-21(14-12-20)32(28,29)24-23(26-16-17-7-4-3-5-8-17)31-22(27-24)18-9-6-10-19(25)15-18/h3-15,26H,2,16H2,1H3
InChIKeyFUABTIRSNNJNTP-UHFFFAOYSA-N
XLogP5.95
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 18826304
N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-naphthalen-1-yl-1,3-oxazol-5-amine
CID 18890540
N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazol-5-amine
CID 18890568
N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
CID 18890435
4-(4-bromophenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-2-phenyl-1,3-oxazol-5-amine
CID 18824900
4-(benzenesulfonyl)-N-benzyl-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-amine
CID 1154494
N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890276
4-(benzenesulfonyl)-2-(4-ethoxyphenyl)-N-prop-2-enyl-1,3-oxazol-5-amine
CID 18826076
4-(benzenesulfonyl)-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18824880
2-(4-ethoxyphenyl)-4-(4-methylphenyl)sulfonyl-N-phenyl-1,3-oxazol-5-amine
CID 18826150
N-benzyl-2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890234

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The IUPAC name of N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine (CID 18890512) is N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine.
What is the SMILES notation for N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The canonical SMILES for N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine is CCOc1ccc(S(=O)(=O)c2nc(-c3cccc(Br)c3)oc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The InChIKey is FUABTIRSNNJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4S/c1-2-30-20-11-13-21(14-12-20)32(28,29)24-23(26-16-17-7-4-3-5-8-17)31-22(27-24)18-9-6-10-19(25)15-18/h3-15,26H,2,16H2,1H3.
What are the key properties of N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine has a molecular weight of 513.41 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-amine is sourced from PubChem (CID 18890512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).