3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one

C18H15N3O7S — CID 140524605

IUPAC3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1
InChIInChI=1S/C18H15N3O7S/c1-29(25,26)13-6-4-11(5-7-13)27-12-9-14(19)17(21(23)24)16(10-12)28-15-3-2-8-20-18(15)22/h2-10H,19H2,1H3,(H,20,22)
InChIKeyBYGJEVYJKQXLOQ-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.85
Rot. Bonds6

About 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one

3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one (PubChem CID 140524605) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
PubChem CID140524605
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Name3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1
InChIInChI=1S/C18H15N3O7S/c1-29(25,26)13-6-4-11(5-7-13)27-12-9-14(19)17(21(23)24)16(10-12)28-15-3-2-8-20-18(15)22/h2-10H,19H2,1H3,(H,20,22)
InChIKeyBYGJEVYJKQXLOQ-UHFFFAOYSA-N
XLogP2.85
TPSA154.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
CID 141121818
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
2-ethoxy-4-(4-methylsulfonylphenoxy)aniline
CID 63676144
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The IUPAC name of 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one (CID 140524605) is 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one is CS(=O)(=O)c1ccc(Oc2cc(N)c([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1.
What is the InChIKey of 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The InChIKey is BYGJEVYJKQXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S/c1-29(25,26)13-6-4-11(5-7-13)27-12-9-14(19)17(21(23)24)16(10-12)28-15-3-2-8-20-18(15)22/h2-10H,19H2,1H3,(H,20,22).
What are the key properties of 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one has a molecular weight of 417.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one is sourced from PubChem (CID 140524605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).