2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C16H17N3O5S2 — CID 2518673

IUPAC2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5S2/c17-26(23,24)15-7-1-12(2-8-15)9-10-18-16(20)11-25-14-5-3-13(4-6-14)19(21)22/h1-8H,9-11H2,(H,18,20)(H2,17,23,24)
InChIKeyMRGLGYFCSHLAEN-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.69
Rot. Bonds8

About 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 2518673) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID2518673
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5S2/c17-26(23,24)15-7-1-12(2-8-15)9-10-18-16(20)11-25-14-5-3-13(4-6-14)19(21)22/h1-8H,9-11H2,(H,18,20)(H2,17,23,24)
InChIKeyMRGLGYFCSHLAEN-UHFFFAOYSA-N
XLogP1.69
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 2518673) is 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is MRGLGYFCSHLAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c17-26(23,24)15-7-1-12(2-8-15)9-10-18-16(20)11-25-14-5-3-13(4-6-14)19(21)22/h1-8H,9-11H2,(H,18,20)(H2,17,23,24).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 2518673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).