N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide

C14H9Cl2N3OS — CID 2726716

IUPACN-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc2nnsc2c1
InChIInChI=1S/C14H9Cl2N3OS/c15-10-2-1-3-11(16)9(10)7-17-14(20)8-4-5-12-13(6-8)21-19-18-12/h1-6H,7H2,(H,17,20)
InChIKeyMQEDQJKDQMVZCH-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.93
Rot. Bonds3

About N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide

N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide (PubChem CID 2726716) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide
PubChem CID2726716
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc2nnsc2c1
InChIInChI=1S/C14H9Cl2N3OS/c15-10-2-1-3-11(16)9(10)7-17-14(20)8-4-5-12-13(6-8)21-19-18-12/h1-6H,7H2,(H,17,20)
InChIKeyMQEDQJKDQMVZCH-UHFFFAOYSA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide (CID 2726716) is N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide is O=C(NCc1c(Cl)cccc1Cl)c1ccc2nnsc2c1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide?
The InChIKey is MQEDQJKDQMVZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c15-10-2-1-3-11(16)9(10)7-17-14(20)8-4-5-12-13(6-8)21-19-18-12/h1-6H,7H2,(H,17,20).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide?
N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide has a molecular weight of 338.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxamide is sourced from PubChem (CID 2726716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).