2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide

C17H16ClN3O6S — CID 2914346

IUPAC2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O6S/c18-16-11-13(21(23)24)3-6-15(16)17(22)19-12-1-4-14(5-2-12)28(25,26)20-7-9-27-10-8-20/h1-6,11H,7-10H2,(H,19,22)
InChIKeyBYDJUEYPQIVCAK-UHFFFAOYSA-N
MW425.85 g/mol
LogP2.52
Rot. Bonds5

About 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide

2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide (PubChem CID 2914346) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide
PubChem CID2914346
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O6S/c18-16-11-13(21(23)24)3-6-15(16)17(22)19-12-1-4-14(5-2-12)28(25,26)20-7-9-27-10-8-20/h1-6,11H,7-10H2,(H,19,22)
InChIKeyBYDJUEYPQIVCAK-UHFFFAOYSA-N
XLogP2.52
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide (CID 2914346) is 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide?
The InChIKey is BYDJUEYPQIVCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c18-16-11-13(21(23)24)3-6-15(16)17(22)19-12-1-4-14(5-2-12)28(25,26)20-7-9-27-10-8-20/h1-6,11H,7-10H2,(H,19,22).
What are the key properties of 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide?
2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide has a molecular weight of 425.85 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-morpholin-4-ylsulfonylphenyl)-4-nitrobenzamide is sourced from PubChem (CID 2914346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).