N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide

C16H14N2O4S — CID 9268906

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide
SMILESCc1nc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2o1
InChIInChI=1S/C16H14N2O4S/c1-10-17-14-9-12(6-7-15(14)22-10)18-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-9H,1-2H3,(H,18,19)
InChIKeyRCULWRDUZLBFAG-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.79
Rot. Bonds3

About N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide

N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide (PubChem CID 9268906) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide
PubChem CID9268906
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide
SMILESCc1nc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2o1
InChIInChI=1S/C16H14N2O4S/c1-10-17-14-9-12(6-7-15(14)22-10)18-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-9H,1-2H3,(H,18,19)
InChIKeyRCULWRDUZLBFAG-UHFFFAOYSA-N
XLogP2.79
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436
2-(4-Ethylphenyl)-1,3-benzoxazol-5-amine
CID 721074
N-(2-phenyl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 401588
N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 750297
Acetamide, n-(2-methyl-5-benzoxazolyl)-
CID 275495
2-(4-Methylphenyl)-1,3-benzoxazol-5-amine
CID 721879
2-(4-Tert-butylphenyl)-1,3-benzoxazol-5-amine
CID 721881
2-Phenyl-1,3-benzoxazol-5-amine
CID 721059
2-(1,1'-Biphenyl)-4-YL-1,3-benzoxazol-5-amine
CID 721126
N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]cyclopropanecarboxamide
CID 1085309
N-{4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl}acetamide
CID 5931639

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide (CID 9268906) is N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide is Cc1nc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide?
The InChIKey is RCULWRDUZLBFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10-17-14-9-12(6-7-15(14)22-10)18-16(19)11-4-3-5-13(8-11)23(2,20)21/h3-9H,1-2H3,(H,18,19).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide has a molecular weight of 330.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 9268906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).