(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide

C21H24F3N3O6S — CID 24955858

IUPAC(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24F3N3O6S/c1-34(30,31)27(14-19(20(28)25-29)26-10-12-32-13-11-26)16-4-8-18(9-5-16)33-17-6-2-15(3-7-17)21(22,23)24/h2-9,19,29H,10-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyHMSHXTUFXMZOJG-IBGZPJMESA-N
MW503.50 g/mol
LogP2.47
Rot. Bonds8

About (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide

(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide (PubChem CID 24955858) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide
PubChem CID24955858
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Name(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H24F3N3O6S/c1-34(30,31)27(14-19(20(28)25-29)26-10-12-32-13-11-26)16-4-8-18(9-5-16)33-17-6-2-15(3-7-17)21(22,23)24/h2-9,19,29H,10-14H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyHMSHXTUFXMZOJG-IBGZPJMESA-N
XLogP2.47
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.47
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)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide (CID 24955858) is (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide is CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide?
The InChIKey is HMSHXTUFXMZOJG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-34(30,31)27(14-19(20(28)25-29)26-10-12-32-13-11-26)16-4-8-18(9-5-16)33-17-6-2-15(3-7-17)21(22,23)24/h2-9,19,29H,10-14H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide?
(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide has a molecular weight of 503.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 24955858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).