3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide

C16H15BrN4O3S2 — CID 4253315

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide
SMILESCc1cc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)ccc1Br
InChIInChI=1S/C16H15BrN4O3S2/c1-10-9-11(5-6-12(10)17)19-15(22)7-8-18-26(23,24)14-4-2-3-13-16(14)21-25-20-13/h2-6,9,18H,7-8H2,1H3,(H,19,22)
InChIKeyMOHJKFQXSXLZHM-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.07
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide (PubChem CID 4253315) has the molecular formula C16H15BrN4O3S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide
PubChem CID4253315
Molecular FormulaC16H15BrN4O3S2
Molecular Weight455.36 g/mol
Exact Mass453.98
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide
SMILESCc1cc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)ccc1Br
InChIInChI=1S/C16H15BrN4O3S2/c1-10-9-11(5-6-12(10)17)19-15(22)7-8-18-26(23,24)14-4-2-3-13-16(14)21-25-20-13/h2-6,9,18H,7-8H2,1H3,(H,19,22)
InChIKeyMOHJKFQXSXLZHM-UHFFFAOYSA-N
XLogP3.07
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802
N-(3-acetylphenyl)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanamide
CID 3239184
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)propanamide
CID 15987767
N-(4-bromo-3-methylphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639564
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)acetamide
CID 22583020
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 22583026
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
CID 4249631
3-[(2-methylbenzotriazol-4-yl)sulfonylamino]-N-(3-methylphenyl)propanamide
CID 131889963
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide (CID 4253315) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide is Cc1cc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)ccc1Br.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide?
The InChIKey is MOHJKFQXSXLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S2/c1-10-9-11(5-6-12(10)17)19-15(22)7-8-18-26(23,24)14-4-2-3-13-16(14)21-25-20-13/h2-6,9,18H,7-8H2,1H3,(H,19,22).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide has a molecular weight of 455.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide is sourced from PubChem (CID 4253315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).