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

C22H19ClN4O3S2 — CID 20856903

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
SMILESCc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c(Cl)c1
InChIInChI=1S/C22H19ClN4O3S2/c1-14-10-11-17(16(23)12-14)24-22(28)19(13-15-6-3-2-4-7-15)27-32(29,30)20-9-5-8-18-21(20)26-31-25-18/h2-12,19,27H,13H2,1H3,(H,24,28)
InChIKeyPBBNPCCUJJWWSM-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.18
Rot. Bonds7

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

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide (PubChem CID 20856903) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
PubChem CID20856903
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
SMILESCc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c(Cl)c1
InChIInChI=1S/C22H19ClN4O3S2/c1-14-10-11-17(16(23)12-14)24-22(28)19(13-15-6-3-2-4-7-15)27-32(29,30)20-9-5-8-18-21(20)26-31-25-18/h2-12,19,27H,13H2,1H3,(H,24,28)
InChIKeyPBBNPCCUJJWWSM-UHFFFAOYSA-N
XLogP4.18
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 20856840
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
(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
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 22583019
N-(2,4-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871086
(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
(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
(2R)-N-(2,5-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540016
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide (CID 20856903) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide is Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)c(Cl)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide?
The InChIKey is PBBNPCCUJJWWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-14-10-11-17(16(23)12-14)24-22(28)19(13-15-6-3-2-4-7-15)27-32(29,30)20-9-5-8-18-21(20)26-31-25-18/h2-12,19,27H,13H2,1H3,(H,24,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide has a molecular weight of 487.01 g/mol, XLogP of 4.18, 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-chloro-4-methylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 20856903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).