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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(methylsulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]aniline
CID 133348701
4-butan-2-yl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 47093279
N-methyl-3-nitro-4-[(5-phenyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 133282891
2-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propan-2-amine
CID 112723924
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 133411678
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
2-phenyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 71934163
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
2-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-1,3-thiazole-5-sulfonamide
CID 86818334
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfonyl]phenol
CID 56822051
N-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]ethanesulfonamide
CID 110314681

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).