(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide

C22H28ClN3O6S — CID 24954431

IUPAC(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide
SMILESC[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(Cl)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIInChI=1S/C22H28ClN3O6S/c1-15-12-25(13-16(2)31-15)21(22(27)24-28)14-26(33(3,29)30)18-6-10-20(11-7-18)32-19-8-4-17(23)5-9-19/h4-11,15-16,21,28H,12-14H2,1-3H3,(H,24,27)/t15-,16+,21-/m0/s1
InChIKeyUSBYYTHGWSZFCH-MRUHUIDDSA-N
MW498.00 g/mol
LogP2.88
Rot. Bonds8

About (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide

(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide (PubChem CID 24954431) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide
PubChem CID24954431
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide
SMILESC[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(Cl)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIInChI=1S/C22H28ClN3O6S/c1-15-12-25(13-16(2)31-15)21(22(27)24-28)14-26(33(3,29)30)18-6-10-20(11-7-18)32-19-8-4-17(23)5-9-19/h4-11,15-16,21,28H,12-14H2,1-3H3,(H,24,27)/t15-,16+,21-/m0/s1
InChIKeyUSBYYTHGWSZFCH-MRUHUIDDSA-N
XLogP2.88
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide?
The IUPAC name of (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide (CID 24954431) is (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide.
What is the SMILES notation for (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide?
The canonical SMILES for (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide is C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(Cl)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1.
What is the InChIKey of (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide?
The InChIKey is USBYYTHGWSZFCH-MRUHUIDDSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-15-12-25(13-16(2)31-15)21(22(27)24-28)14-26(33(3,29)30)18-6-10-20(11-7-18)32-19-8-4-17(23)5-9-19/h4-11,15-16,21,28H,12-14H2,1-3H3,(H,24,27)/t15-,16+,21-/m0/s1.
What are the key properties of (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide?
(2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide has a molecular weight of 498.00 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-chlorophenoxy)-N-methylsulfonylanilino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-hydroxypropanamide is sourced from PubChem (CID 24954431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).