1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol

C16H19N3O3S — CID 143693828

IUPAC1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol
SMILESNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H19N3O3S/c17-12-14(20)10-11-18-15-8-4-5-9-16(15)19(23(18,21)22)13-6-2-1-3-7-13/h1-9,14,20H,10-12,17H2
InChIKeyWDKJRHVFMAHPJL-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.60
Rot. Bonds5

About 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol

1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol (PubChem CID 143693828) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol
PubChem CID143693828
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol
SMILESNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H19N3O3S/c17-12-14(20)10-11-18-15-8-4-5-9-16(15)19(23(18,21)22)13-6-2-1-3-7-13/h1-9,14,20H,10-12,17H2
InChIKeyWDKJRHVFMAHPJL-UHFFFAOYSA-N
XLogP1.60
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol?
The IUPAC name of 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol (CID 143693828) is 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol?
The canonical SMILES for 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol is NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol?
The InChIKey is WDKJRHVFMAHPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-12-14(20)10-11-18-15-8-4-5-9-16(15)19(23(18,21)22)13-6-2-1-3-7-13/h1-9,14,20H,10-12,17H2.
What are the key properties of 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol?
1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol has a molecular weight of 333.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-2-ol is sourced from PubChem (CID 143693828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).