N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

C20H25N3O6S — CID 3133094

IUPACN-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N3O6S/c1-16-2-4-17(5-3-16)22(15-19(24)14-21-10-12-29-13-11-21)30(27,28)20-8-6-18(7-9-20)23(25)26/h2-9,19,24H,10-15H2,1H3
InChIKeyNNHWUWYZKWTKNP-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.79
Rot. Bonds8

About N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide

N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 3133094) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID3133094
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N3O6S/c1-16-2-4-17(5-3-16)22(15-19(24)14-21-10-12-29-13-11-21)30(27,28)20-8-6-18(7-9-20)23(25)26/h2-9,19,24H,10-15H2,1H3
InChIKeyNNHWUWYZKWTKNP-UHFFFAOYSA-N
XLogP1.79
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (CID 3133094) is N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is NNHWUWYZKWTKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-16-2-4-17(5-3-16)22(15-19(24)14-21-10-12-29-13-11-21)30(27,28)20-8-6-18(7-9-20)23(25)26/h2-9,19,24H,10-15H2,1H3.
What are the key properties of N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 3133094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).