3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C14H13N3O3S2 — CID 17452778

IUPAC3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H13N3O3S2/c1-22(18,19)11-5-2-4-10(8-11)15-9-13-16-14(17-20-13)12-6-3-7-21-12/h2-8,15H,9H2,1H3
InChIKeyQRFNNWLATZZZTH-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.81
Rot. Bonds5

About 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 17452778) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID17452778
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H13N3O3S2/c1-22(18,19)11-5-2-4-10(8-11)15-9-13-16-14(17-20-13)12-6-3-7-21-12/h2-8,15H,9H2,1H3
InChIKeyQRFNNWLATZZZTH-UHFFFAOYSA-N
XLogP2.81
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]acetamide
CID 39998932
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
7-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-3,4-dihydro-2H-naphthalen-1-one
CID 99817916
N-(4-methylsulfonylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089801
4-methoxy-3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632085
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418029
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanesulfonamide
CID 110323231
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 92801370
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24502578

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 17452778) is 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is CS(=O)(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is QRFNNWLATZZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-22(18,19)11-5-2-4-10(8-11)15-9-13-16-14(17-20-13)12-6-3-7-21-12/h2-8,15H,9H2,1H3.
What are the key properties of 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 335.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 17452778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).