[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate

C21H18N2O8S — CID 2945648

IUPAC[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O8S/c1-13(24)22(32(28,29)15-8-10-21(30-3)19(12-15)23(26)27)18-9-11-20(31-14(2)25)17-7-5-4-6-16(17)18/h4-12H,1-3H3
InChIKeyODWYCSNXCTXGLE-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.42
Rot. Bonds6

About [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 2945648) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID2945648
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Name[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O8S/c1-13(24)22(32(28,29)15-8-10-21(30-3)19(12-15)23(26)27)18-9-11-20(31-14(2)25)17-7-5-4-6-16(17)18/h4-12H,1-3H3
InChIKeyODWYCSNXCTXGLE-UHFFFAOYSA-N
XLogP3.42
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 2945648) is [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate is COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is ODWYCSNXCTXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-13(24)22(32(28,29)15-8-10-21(30-3)19(12-15)23(26)27)18-9-11-20(31-14(2)25)17-7-5-4-6-16(17)18/h4-12H,1-3H3.
What are the key properties of [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 458.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-methoxy-3-nitrophenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 2945648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).