2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide

C23H22N4O3S2 — CID 20856840

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
SMILESCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1C
InChIInChI=1S/C23H22N4O3S2/c1-15-8-6-11-18(16(15)2)24-23(28)20(14-17-9-4-3-5-10-17)27-32(29,30)21-13-7-12-19-22(21)26-31-25-19/h3-13,20,27H,14H2,1-2H3,(H,24,28)
InChIKeyACBZZEGUNYVPHS-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.84
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide (PubChem CID 20856840) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
PubChem CID20856840
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
SMILESCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1C
InChIInChI=1S/C23H22N4O3S2/c1-15-8-6-11-18(16(15)2)24-23(28)20(14-17-9-4-3-5-10-17)27-32(29,30)21-13-7-12-19-22(21)26-31-25-19/h3-13,20,27H,14H2,1-2H3,(H,24,28)
InChIKeyACBZZEGUNYVPHS-UHFFFAOYSA-N
XLogP3.84
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 20856903
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
(2R)-N-(2,3-dimethylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537354
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)propanamide
CID 15987767
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
CID 98209503
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 43890958
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide (CID 20856840) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide is Cc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c1C.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide?
The InChIKey is ACBZZEGUNYVPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-15-8-6-11-18(16(15)2)24-23(28)20(14-17-9-4-3-5-10-17)27-32(29,30)21-13-7-12-19-22(21)26-31-25-19/h3-13,20,27H,14H2,1-2H3,(H,24,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide has a molecular weight of 466.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 20856840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).