[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C18H21N3O6S — CID 3298679

IUPAC[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O6S/c1-12-5-6-15(28(25,26)20(3)4)11-16(12)19-17(22)13(2)27-18(23)14-7-9-21(24)10-8-14/h5-11,13H,1-4H3,(H,19,22)
InChIKeyNTVAEMYQHRPWDT-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.06
Rot. Bonds6

About [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 3298679) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID3298679
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O6S/c1-12-5-6-15(28(25,26)20(3)4)11-16(12)19-17(22)13(2)27-18(23)14-7-9-21(24)10-8-14/h5-11,13H,1-4H3,(H,19,22)
InChIKeyNTVAEMYQHRPWDT-UHFFFAOYSA-N
XLogP1.06
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 3298679) is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is NTVAEMYQHRPWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-12-5-6-15(28(25,26)20(3)4)11-16(12)19-17(22)13(2)27-18(23)14-7-9-21(24)10-8-14/h5-11,13H,1-4H3,(H,19,22).
What are the key properties of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 3298679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).