(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide

C19H24N2O6S — CID 24956227

IUPAC(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide
SMILESCCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H24N2O6S/c1-3-12-28(25,26)21(13-18(22)19(23)20-24)15-6-10-17(11-7-15)27-16-8-4-14(2)5-9-16/h4-11,18,22,24H,3,12-13H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyQTXVUOFTEGYFFX-SFHVURJKSA-N
MW408.48 g/mol
LogP2.20
Rot. Bonds9

About (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide

(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide (PubChem CID 24956227) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide.

Molecular Properties

Compound Name(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide
PubChem CID24956227
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide
SMILESCCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H24N2O6S/c1-3-12-28(25,26)21(13-18(22)19(23)20-24)15-6-10-17(11-7-15)27-16-8-4-14(2)5-9-16/h4-11,18,22,24H,3,12-13H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyQTXVUOFTEGYFFX-SFHVURJKSA-N
XLogP2.20
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide?
The IUPAC name of (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide (CID 24956227) is (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide.
What is the SMILES notation for (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide?
The canonical SMILES for (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide is CCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide?
The InChIKey is QTXVUOFTEGYFFX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-3-12-28(25,26)21(13-18(22)19(23)20-24)15-6-10-17(11-7-15)27-16-8-4-14(2)5-9-16/h4-11,18,22,24H,3,12-13H2,1-2H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide?
(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide has a molecular weight of 408.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propylsulfonylanilino]propanamide is sourced from PubChem (CID 24956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).