N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide

C21H16N2O4S — CID 7565654

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H16N2O4S/c1-28(25,26)17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)27-21/h2-13H,1H3,(H,22,24)
InChIKeyKWRFACODUBUBHM-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.15
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide (PubChem CID 7565654) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
PubChem CID7565654
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H16N2O4S/c1-28(25,26)17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)27-21/h2-13H,1H3,(H,22,24)
InChIKeyKWRFACODUBUBHM-UHFFFAOYSA-N
XLogP4.15
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
CID 7565162
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 41148596
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4172683
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 23797022
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 3290881
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-chlorobenzamide
CID 50811080

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide (CID 7565654) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is KWRFACODUBUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28(25,26)17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)27-21/h2-13H,1H3,(H,22,24).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 392.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 7565654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).