4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole

C14H10ClN3O2S2 — CID 167991778

IUPAC4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2c(Cl)cccc21
InChIInChI=1S/C14H10ClN3O2S2/c15-10-3-1-5-12-9(10)7-8-18(12)22(19,20)13-6-2-4-11-14(13)17-21-16-11/h1-6H,7-8H2
InChIKeyAAGPRJMEJPYRJW-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.10
Rot. Bonds2

About 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole

4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 167991778) has the molecular formula C14H10ClN3O2S2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
PubChem CID167991778
Molecular FormulaC14H10ClN3O2S2
Molecular Weight351.84 g/mol
Exact Mass350.99
IUPAC Name4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2c(Cl)cccc21
InChIInChI=1S/C14H10ClN3O2S2/c15-10-3-1-5-12-9(10)7-8-18(12)22(19,20)13-6-2-4-11-14(13)17-21-16-11/h1-6H,7-8H2
InChIKeyAAGPRJMEJPYRJW-UHFFFAOYSA-N
XLogP3.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole (CID 167991778) is 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2c(Cl)cccc21.
What is the InChIKey of 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is AAGPRJMEJPYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S2/c15-10-3-1-5-12-9(10)7-8-18(12)22(19,20)13-6-2-4-11-14(13)17-21-16-11/h1-6H,7-8H2.
What are the key properties of 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole?
4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 351.84 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 167991778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).