(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide

C18H22N2O6S — CID 24956581

IUPAC(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-27(24,25)20(12-17(21)18(22)19-23)14-6-10-16(11-7-14)26-15-8-4-13(2)5-9-15/h4-11,17,21,23H,3,12H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyKATLUBNAFTZQRL-KRWDZBQOSA-N
MW394.45 g/mol
LogP1.81
Rot. Bonds8

About (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide

(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (PubChem CID 24956581) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
PubChem CID24956581
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-27(24,25)20(12-17(21)18(22)19-23)14-6-10-16(11-7-14)26-15-8-4-13(2)5-9-15/h4-11,17,21,23H,3,12H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyKATLUBNAFTZQRL-KRWDZBQOSA-N
XLogP1.81
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.81
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)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The IUPAC name of (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (CID 24956581) is (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.
What is the SMILES notation for (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The canonical SMILES for (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is CCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The InChIKey is KATLUBNAFTZQRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-3-27(24,25)20(12-17(21)18(22)19-23)14-6-10-16(11-7-14)26-15-8-4-13(2)5-9-15/h4-11,17,21,23H,3,12H2,1-2H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
(2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide has a molecular weight of 394.45 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[N-ethylsulfonyl-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is sourced from PubChem (CID 24956581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).