4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane

C18H25N3O2S — CID 143693852

IUPAC4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
SMILESCC.NCCCCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H19N3O2S.C2H6/c17-12-6-7-13-18-15-10-4-5-11-16(15)19(22(18,20)21)14-8-2-1-3-9-14;1-2/h1-5,8-11H,6-7,12-13,17H2;1-2H3
InChIKeyWSGYWSLTJMMZIV-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.65
Rot. Bonds5

About 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane

4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane (PubChem CID 143693852) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane.

Molecular Properties

Compound Name4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
PubChem CID143693852
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
SMILESCC.NCCCCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C16H19N3O2S.C2H6/c17-12-6-7-13-18-15-10-4-5-11-16(15)19(22(18,20)21)14-8-2-1-3-9-14;1-2/h1-5,8-11H,6-7,12-13,17H2;1-2H3
InChIKeyWSGYWSLTJMMZIV-UHFFFAOYSA-N
XLogP3.65
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane?
The IUPAC name of 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane (CID 143693852) is 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane.
What is the SMILES notation for 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane?
The canonical SMILES for 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane is CC.NCCCCN1c2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane?
The InChIKey is WSGYWSLTJMMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.C2H6/c17-12-6-7-13-18-15-10-4-5-11-16(15)19(22(18,20)21)14-8-2-1-3-9-14;1-2/h1-5,8-11H,6-7,12-13,17H2;1-2H3.
What are the key properties of 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane?
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane has a molecular weight of 347.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane is sourced from PubChem (CID 143693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).