2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide

C23H27N3O5S — CID 23603550

IUPAC2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1C
InChIInChI=1S/C23H27N3O5S/c1-16-8-7-9-19(17(16)2)24-22(27)15-26-20-11-10-18(14-21(20)31-23(26)28)32(29,30)25-12-5-3-4-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,27)
InChIKeyNFEFHZGETXOKRV-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.41
Rot. Bonds5

About 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 23603550) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID23603550
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1C
InChIInChI=1S/C23H27N3O5S/c1-16-8-7-9-19(17(16)2)24-22(27)15-26-20-11-10-18(14-21(20)31-23(26)28)32(29,30)25-12-5-3-4-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,27)
InChIKeyNFEFHZGETXOKRV-UHFFFAOYSA-N
XLogP3.41
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 23603586
N-(2,3-dimethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868479
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 23603552
N,2-dimethyl-3-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoylamino]benzamide
CID 55660502
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20879528
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
N-[(4-methylphenyl)methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 126458519
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 23603543

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 23603550) is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1C.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is NFEFHZGETXOKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-16-8-7-9-19(17(16)2)24-22(27)15-26-20-11-10-18(14-21(20)31-23(26)28)32(29,30)25-12-5-3-4-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 23603550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).