4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide

C17H19N3O6S — CID 2880813

IUPAC4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6S/c1-25-17-7-6-15(12-16(17)20(21)22)27(23,24)18-13-2-4-14(5-3-13)19-8-10-26-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyYPLRNDLRXPYUQT-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.24
Rot. Bonds6

About 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide

4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 2880813) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
PubChem CID2880813
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6S/c1-25-17-7-6-15(12-16(17)20(21)22)27(23,24)18-13-2-4-14(5-3-13)19-8-10-26-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyYPLRNDLRXPYUQT-UHFFFAOYSA-N
XLogP2.24
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (CID 2880813) is 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is YPLRNDLRXPYUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-25-17-7-6-15(12-16(17)20(21)22)27(23,24)18-13-2-4-14(5-3-13)19-8-10-26-11-9-19/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 393.42 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2880813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).