(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C16H14ClN3O4S2 — CID 25039475

IUPAC(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESCC(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O4S2/c1-10(16(21)24-9-11-4-2-5-12(17)8-11)20-26(22,23)14-7-3-6-13-15(14)19-25-18-13/h2-8,10,20H,9H2,1H3
InChIKeyVTTTVSFPHNGJHE-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.75
Rot. Bonds6

About (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 25039475) has the molecular formula C16H14ClN3O4S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID25039475
Molecular FormulaC16H14ClN3O4S2
Molecular Weight411.89 g/mol
Exact Mass411.01
IUPAC Name(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESCC(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O4S2/c1-10(16(21)24-9-11-4-2-5-12(17)8-11)20-26(22,23)14-7-3-6-13-15(14)19-25-18-13/h2-8,10,20H,9H2,1H3
InChIKeyVTTTVSFPHNGJHE-UHFFFAOYSA-N
XLogP2.75
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 25039475) is (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is CC(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is VTTTVSFPHNGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S2/c1-10(16(21)24-9-11-4-2-5-12(17)8-11)20-26(22,23)14-7-3-6-13-15(14)19-25-18-13/h2-8,10,20H,9H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 411.89 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 25039475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).