2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide

C18H16ClN5O3S3 — CID 11957290

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H16ClN5O3S3/c1-9(2)15(17(25)21-18-20-11-7-6-10(19)8-13(11)28-18)24-30(26,27)14-5-3-4-12-16(14)23-29-22-12/h3-9,15,24H,1-2H3,(H,20,21,25)
InChIKeyZYQOGMCVPTWEDR-UHFFFAOYSA-N
MW482.01 g/mol
LogP3.90
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 11957290) has the molecular formula C18H16ClN5O3S3 and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID11957290
Molecular FormulaC18H16ClN5O3S3
Molecular Weight482.01 g/mol
Exact Mass481.01
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H16ClN5O3S3/c1-9(2)15(17(25)21-18-20-11-7-6-10(19)8-13(11)28-18)24-30(26,27)14-5-3-4-12-16(14)23-29-22-12/h3-9,15,24H,1-2H3,(H,20,21,25)
InChIKeyZYQOGMCVPTWEDR-UHFFFAOYSA-N
XLogP3.90
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 11957290) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is ZYQOGMCVPTWEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S3/c1-9(2)15(17(25)21-18-20-11-7-6-10(19)8-13(11)28-18)24-30(26,27)14-5-3-4-12-16(14)23-29-22-12/h3-9,15,24H,1-2H3,(H,20,21,25).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 482.01 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 11957290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).