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

C21H22N4O7S — CID 55363165

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H22N4O7S/c26-20(14-24-18-9-8-16(25(28)29)13-19(18)32-21(24)27)22-15-6-5-7-17(12-15)33(30,31)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,26)
InChIKeyGHAQRLWZKWDIII-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.71
Rot. Bonds6

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

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 55363165) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID55363165
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H22N4O7S/c26-20(14-24-18-9-8-16(25(28)29)13-19(18)32-21(24)27)22-15-6-5-7-17(12-15)33(30,31)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,26)
InChIKeyGHAQRLWZKWDIII-UHFFFAOYSA-N
XLogP2.71
TPSA144.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 23603552
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
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
N-(3-cyclopentyloxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55563967
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
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 55363165) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is GHAQRLWZKWDIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7S/c26-20(14-24-18-9-8-16(25(28)29)13-19(18)32-21(24)27)22-15-6-5-7-17(12-15)33(30,31)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2,(H,22,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 474.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 55363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).