N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine

C27H28N2O4S — CID 18890276

IUPACN-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
SMILESCOc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-27(2,3)21-12-10-20(11-13-21)24-29-26(25(33-24)28-18-19-8-6-5-7-9-19)34(30,31)23-16-14-22(32-4)15-17-23/h5-17,28H,18H2,1-4H3
InChIKeyACRGNEUBUNPRQA-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.09
Rot. Bonds7

About N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine

N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine (PubChem CID 18890276) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
PubChem CID18890276
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
SMILESCOc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2NCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-27(2,3)21-12-10-20(11-13-21)24-29-26(25(33-24)28-18-19-8-6-5-7-9-19)34(30,31)23-16-14-22(32-4)15-17-23/h5-17,28H,18H2,1-4H3
InChIKeyACRGNEUBUNPRQA-UHFFFAOYSA-N
XLogP6.09
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890238
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18825407
4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18827053
N-benzyl-2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18890234
4-(benzenesulfonyl)-N-benzyl-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-amine
CID 1154494
4-(benzenesulfonyl)-N-ethyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18826955
4-(benzenesulfonyl)-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazol-5-amine
CID 18824880
4-(4-bromophenyl)sulfonyl-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 18826304
N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18827120
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825354
N-benzyl-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazol-5-amine
CID 18890568
4-(benzenesulfonyl)-2-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-amine
CID 18825366

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The IUPAC name of N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine (CID 18890276) is N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine.
What is the SMILES notation for N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The canonical SMILES for N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine is COc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
The InChIKey is ACRGNEUBUNPRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-27(2,3)21-12-10-20(11-13-21)24-29-26(25(33-24)28-18-19-8-6-5-7-9-19)34(30,31)23-16-14-22(32-4)15-17-23/h5-17,28H,18H2,1-4H3.
What are the key properties of N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine?
N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine has a molecular weight of 476.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-tert-butylphenyl)-4-(4-methoxyphenyl)sulfonyl-1,3-oxazol-5-amine is sourced from PubChem (CID 18890276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).