2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide

C20H21N3O4S — CID 166182879

IUPAC2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)18-22-20(27-23-18)14-6-8-15(9-7-14)21-19(24)17-11-16(28(4,25)26)10-5-13(17)3/h5-12H,1-4H3,(H,21,24)
InChIKeyBYTOZIMTJAVZJH-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.82
Rot. Bonds5

About 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide

2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide (PubChem CID 166182879) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
PubChem CID166182879
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12(2)18-22-20(27-23-18)14-6-8-15(9-7-14)21-19(24)17-11-16(28(4,25)26)10-5-13(17)3/h5-12H,1-4H3,(H,21,24)
InChIKeyBYTOZIMTJAVZJH-UHFFFAOYSA-N
XLogP3.82
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 51133747
2-methyl-5-methylsulfonyl-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
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N-(3-chloro-4-methylphenyl)-2-methyl-5-methylsulfonylbenzamide
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N-[4-(cyclopropanecarbonylamino)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 25275763
2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 166231046
N-(3,4-difluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 9165720
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577
N-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 26102414
N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 52865743
2-methyl-N-(3-methylphenyl)-5-methylsulfonylbenzamide
CID 9341567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide (CID 166182879) is 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide?
The InChIKey is BYTOZIMTJAVZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)18-22-20(27-23-18)14-6-8-15(9-7-14)21-19(24)17-11-16(28(4,25)26)10-5-13(17)3/h5-12H,1-4H3,(H,21,24).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide?
2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 166182879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).