N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide

C22H27N3O7S — CID 90153964

IUPACN-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide
SMILESO=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C22H27N3O7S/c26-20(16-23-33(30,31)21-8-6-19(7-9-21)25(28)29)15-18(14-17-4-2-1-3-5-17)22(27)24-10-12-32-13-11-24/h1-9,18,20,23,26H,10-16H2/t18-,20+/m1/s1
InChIKeyKMZSAQDUQMOMDY-QUCCMNQESA-N
MW477.54 g/mol
LogP1.34
Rot. Bonds10

About N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide

N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide (PubChem CID 90153964) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide
PubChem CID90153964
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide
SMILESO=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C22H27N3O7S/c26-20(16-23-33(30,31)21-8-6-19(7-9-21)25(28)29)15-18(14-17-4-2-1-3-5-17)22(27)24-10-12-32-13-11-24/h1-9,18,20,23,26H,10-16H2/t18-,20+/m1/s1
InChIKeyKMZSAQDUQMOMDY-QUCCMNQESA-N
XLogP1.34
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide (CID 90153964) is N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide is O=C([C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide?
The InChIKey is KMZSAQDUQMOMDY-QUCCMNQESA-N. The full InChI is InChI=1S/C22H27N3O7S/c26-20(16-23-33(30,31)21-8-6-19(7-9-21)25(28)29)15-18(14-17-4-2-1-3-5-17)22(27)24-10-12-32-13-11-24/h1-9,18,20,23,26H,10-16H2/t18-,20+/m1/s1.
What are the key properties of N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide?
N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide has a molecular weight of 477.54 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-4-benzyl-2-hydroxy-5-morpholin-4-yl-5-oxopentyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90153964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).