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

C18H23N3O6S — CID 24956580

IUPAC(2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C18H23N3O6S/c1-13-4-8-15(9-5-13)27-16-10-6-14(7-11-16)21(28(25,26)20(2)3)12-17(22)18(23)19-24/h4-11,17,22,24H,12H2,1-3H3,(H,19,23)/t17-/m0/s1
InChIKeyMDYILYKXSLZVLM-KRWDZBQOSA-N
MW409.46 g/mol
LogP1.27
Rot. Bonds8

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

(2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (PubChem CID 24956580) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
PubChem CID24956580
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C18H23N3O6S/c1-13-4-8-15(9-5-13)27-16-10-6-14(7-11-16)21(28(25,26)20(2)3)12-17(22)18(23)19-24/h4-11,17,22,24H,12H2,1-3H3,(H,19,23)/t17-/m0/s1
InChIKeyMDYILYKXSLZVLM-KRWDZBQOSA-N
XLogP1.27
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.27
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-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The IUPAC name of (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (CID 24956580) is (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.
What is the SMILES notation for (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The canonical SMILES for (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The InChIKey is MDYILYKXSLZVLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-13-4-8-15(9-5-13)27-16-10-6-14(7-11-16)21(28(25,26)20(2)3)12-17(22)18(23)19-24/h4-11,17,22,24H,12H2,1-3H3,(H,19,23)/t17-/m0/s1.
What are the key properties of (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
(2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide has a molecular weight of 409.46 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[N-(dimethylsulfamoyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is sourced from PubChem (CID 24956580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).