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

C21H22FN3O5S — CID 23603552

IUPAC2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN3O5S/c22-15-6-5-7-16(12-15)23-20(26)14-25-18-9-8-17(13-19(18)30-21(25)27)31(28,29)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26)
InChIKeyVFYXBTKGVCAQTC-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.94
Rot. Bonds5

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

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 23603552) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID23603552
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1cccc(F)c1
InChIInChI=1S/C21H22FN3O5S/c22-15-6-5-7-16(12-15)23-20(26)14-25-18-9-8-17(13-19(18)30-21(25)27)31(28,29)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26)
InChIKeyVFYXBTKGVCAQTC-UHFFFAOYSA-N
XLogP2.94
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165
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
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-(2,3-dimethylphenyl)acetamide
CID 23603550
N-(2,3-dimethylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 23603586
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
N-(3-ethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868490
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 23603543
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide (CID 23603552) is 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide is O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1cccc(F)c1.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VFYXBTKGVCAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c22-15-6-5-7-16(12-15)23-20(26)14-25-18-9-8-17(13-19(18)30-21(25)27)31(28,29)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 447.49 g/mol, XLogP of 2.94, 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 23603552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).