N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide

C14H23N3O6S2 — CID 20580428

IUPACN-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(NS(=O)OC)cc(S(=O)(=O)N(CC)CC)c1O
InChIInChI=1S/C14H23N3O6S2/c1-5-13(18)15-11-8-10(16-24(20)23-4)9-12(14(11)19)25(21,22)17(6-2)7-3/h8-9,16,19H,5-7H2,1-4H3,(H,15,18)
InChIKeyWASHHOGRKBSKLH-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.41
Rot. Bonds9

About N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide

N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide (PubChem CID 20580428) has the molecular formula C14H23N3O6S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide
PubChem CID20580428
Molecular FormulaC14H23N3O6S2
Molecular Weight393.49 g/mol
Exact Mass393.10
IUPAC NameN-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(NS(=O)OC)cc(S(=O)(=O)N(CC)CC)c1O
InChIInChI=1S/C14H23N3O6S2/c1-5-13(18)15-11-8-10(16-24(20)23-4)9-12(14(11)19)25(21,22)17(6-2)7-3/h8-9,16,19H,5-7H2,1-4H3,(H,15,18)
InChIKeyWASHHOGRKBSKLH-UHFFFAOYSA-N
XLogP1.41
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide (CID 20580428) is N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide is CCC(=O)Nc1cc(NS(=O)OC)cc(S(=O)(=O)N(CC)CC)c1O.
What is the InChIKey of N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide?
The InChIKey is WASHHOGRKBSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6S2/c1-5-13(18)15-11-8-10(16-24(20)23-4)9-12(14(11)19)25(21,22)17(6-2)7-3/h8-9,16,19H,5-7H2,1-4H3,(H,15,18).
What are the key properties of N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide?
N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide has a molecular weight of 393.49 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-2-hydroxy-5-(methoxysulfinylamino)phenyl]propanamide is sourced from PubChem (CID 20580428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).