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

C17H19N3O5S — CID 4986678

IUPAC4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-13-2-7-16(12-17(13)20(21)22)26(23,24)18-14-3-5-15(6-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyMLPTXRWNBMJPJH-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.54
Rot. Bonds5

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

4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4986678) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
PubChem CID4986678
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-13-2-7-16(12-17(13)20(21)22)26(23,24)18-14-3-5-15(6-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3
InChIKeyMLPTXRWNBMJPJH-UHFFFAOYSA-N
XLogP2.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide (CID 4986678) is 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is MLPTXRWNBMJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-13-2-7-16(12-17(13)20(21)22)26(23,24)18-14-3-5-15(6-4-14)19-8-10-25-11-9-19/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4986678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).