3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline

C18H18N2O3S — CID 75427324

IUPAC3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1cnc(CNc2cccc(CS(=O)(=O)c3ccccc3)c2)o1
InChIInChI=1S/C18H18N2O3S/c1-14-11-20-18(23-14)12-19-16-7-5-6-15(10-16)13-24(21,22)17-8-3-2-4-9-17/h2-11,19H,12-13H2,1H3
InChIKeyYJPWUYBFXHFXGO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.57
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline

3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 75427324) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID75427324
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1cnc(CNc2cccc(CS(=O)(=O)c3ccccc3)c2)o1
InChIInChI=1S/C18H18N2O3S/c1-14-11-20-18(23-14)12-19-16-7-5-6-15(10-16)13-24(21,22)17-8-3-2-4-9-17/h2-11,19H,12-13H2,1H3
InChIKeyYJPWUYBFXHFXGO-UHFFFAOYSA-N
XLogP3.57
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline (CID 75427324) is 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline is Cc1cnc(CNc2cccc(CS(=O)(=O)c3ccccc3)c2)o1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is YJPWUYBFXHFXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-14-11-20-18(23-14)12-19-16-7-5-6-15(10-16)13-24(21,22)17-8-3-2-4-9-17/h2-11,19H,12-13H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline?
3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline has a molecular weight of 342.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 75427324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).