2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline

C18H18N2O5S2 — CID 133282889

IUPAC2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCc2cc(-c3ccccc3)on2)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H18N2O5S2/c1-26(21,22)15-8-9-16(18(11-15)27(2,23)24)19-12-14-10-17(25-20-14)13-6-4-3-5-7-13/h3-11,19H,12H2,1-2H3
InChIKeyVGHIMDLIDCYGAX-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.76
Rot. Bonds6

About 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline

2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline (PubChem CID 133282889) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
PubChem CID133282889
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
SMILESCS(=O)(=O)c1ccc(NCc2cc(-c3ccccc3)on2)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H18N2O5S2/c1-26(21,22)15-8-9-16(18(11-15)27(2,23)24)19-12-14-10-17(25-20-14)13-6-4-3-5-7-13/h3-11,19H,12H2,1-2H3
InChIKeyVGHIMDLIDCYGAX-UHFFFAOYSA-N
XLogP2.76
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline?
The IUPAC name of 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline (CID 133282889) is 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline?
The canonical SMILES for 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline is CS(=O)(=O)c1ccc(NCc2cc(-c3ccccc3)on2)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline?
The InChIKey is VGHIMDLIDCYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-26(21,22)15-8-9-16(18(11-15)27(2,23)24)19-12-14-10-17(25-20-14)13-6-4-3-5-7-13/h3-11,19H,12H2,1-2H3.
What are the key properties of 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline?
2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline has a molecular weight of 406.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline is sourced from PubChem (CID 133282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).