4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide

C16H19N3O5S — CID 9031176

IUPAC4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5S/c1-2-24-13-7-9-14(10-8-13)25(22,23)18-12-11-17-15-5-3-4-6-16(15)19(20)21/h3-10,17-18H,2,11-12H2,1H3
InChIKeyGTUNIUVUOMYUDC-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.38
Rot. Bonds9

About 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide

4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 9031176) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
PubChem CID9031176
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5S/c1-2-24-13-7-9-14(10-8-13)25(22,23)18-12-11-17-15-5-3-4-6-16(15)19(20)21/h3-10,17-18H,2,11-12H2,1H3
InChIKeyGTUNIUVUOMYUDC-UHFFFAOYSA-N
XLogP2.38
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (CID 9031176) is 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is GTUNIUVUOMYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-2-24-13-7-9-14(10-8-13)25(22,23)18-12-11-17-15-5-3-4-6-16(15)19(20)21/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 9031176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).