N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C18H17N3O8S — CID 39060509

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H17N3O8S/c1-2-30(27,28)12-4-6-15(22)13(8-12)19-17(23)9-20-10-18(24)29-16-7-11(21(25)26)3-5-14(16)20/h3-8,22H,2,9-10H2,1H3,(H,19,23)
InChIKeyQEBWLBUJDMUDLC-UHFFFAOYSA-N
MW435.41 g/mol
LogP1.46
Rot. Bonds6

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060509) has the molecular formula C18H17N3O8S and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060509
Molecular FormulaC18H17N3O8S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H17N3O8S/c1-2-30(27,28)12-4-6-15(22)13(8-12)19-17(23)9-20-10-18(24)29-16-7-11(21(25)26)3-5-14(16)20/h3-8,22H,2,9-10H2,1H3,(H,19,23)
InChIKeyQEBWLBUJDMUDLC-UHFFFAOYSA-N
XLogP1.46
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060509) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QEBWLBUJDMUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8S/c1-2-30(27,28)12-4-6-15(22)13(8-12)19-17(23)9-20-10-18(24)29-16-7-11(21(25)26)3-5-14(16)20/h3-8,22H,2,9-10H2,1H3,(H,19,23).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 435.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).