1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide

C13H17N3O5S2 — CID 9186133

IUPAC1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)N[C@@H](C)c1nnc(S(C)(=O)=O)o1
InChIInChI=1S/C13H17N3O5S2/c1-9-6-4-5-7-11(9)8-23(19,20)16-10(2)12-14-15-13(21-12)22(3,17)18/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyZZFJVWONXVCLHO-JTQLQIEISA-N
MW359.43 g/mol
LogP0.96
Rot. Bonds6

About 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide

1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide (PubChem CID 9186133) has the molecular formula C13H17N3O5S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide
PubChem CID9186133
Molecular FormulaC13H17N3O5S2
Molecular Weight359.43 g/mol
Exact Mass359.06
IUPAC Name1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)N[C@@H](C)c1nnc(S(C)(=O)=O)o1
InChIInChI=1S/C13H17N3O5S2/c1-9-6-4-5-7-11(9)8-23(19,20)16-10(2)12-14-15-13(21-12)22(3,17)18/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyZZFJVWONXVCLHO-JTQLQIEISA-N
XLogP0.96
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-Trifluoromethyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-ylmethyl]-methanesulfonamide
CID 650690
(1S)-1-{5-[(4-fluorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-3-methylbutan-1-amine
CID 947275
(1S)-1-{5-[(2,5-dimethylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-3-(methylsulfanyl)propan-1-amine
CID 1848866
(S)-1-(5-(ethylsulfonyl)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 2040060
Tert-butyl (1-{5-[(2-methylbenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate
CID 3984862
N-[1-(5-Benzylthio-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 71590130
(1S)-1-{5-[(3-fluorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-3-methylbutan-1-amine
CID 941800
N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]methanesulfonamide
CID 1438555
1-[5-[(3-Fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 663816
1-[5-[(4-Fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 664872
(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
CID 946571
1-[5-[(3-Fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 3328203

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide (CID 9186133) is 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide is Cc1ccccc1CS(=O)(=O)N[C@@H](C)c1nnc(S(C)(=O)=O)o1.
What is the InChIKey of 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide?
The InChIKey is ZZFJVWONXVCLHO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5S2/c1-9-6-4-5-7-11(9)8-23(19,20)16-10(2)12-14-15-13(21-12)22(3,17)18/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide?
1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide has a molecular weight of 359.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 9186133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).