(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate

C16H14N3O5S2- — CID 7290065

IUPAC(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](CC(=O)[O-])NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C16H15N3O5S2/c1-24-11-7-5-10(6-8-11)13(9-15(20)21)19-26(22,23)14-4-2-3-12-16(14)18-25-17-12/h2-8,13,19H,9H2,1H3,(H,20,21)/p-1/t13-/m1/s1
InChIKeyCQUOBFDRHQJEHM-CYBMUJFWSA-M
MW392.44 g/mol
LogP0.86
Rot. Bonds7

About (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate

(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 7290065) has the molecular formula C16H14N3O5S2- and a molecular weight of 392.44 g/mol. Its IUPAC name is (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
PubChem CID7290065
Molecular FormulaC16H14N3O5S2-
Molecular Weight392.44 g/mol
Exact Mass392.04
IUPAC Name(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](CC(=O)[O-])NS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C16H15N3O5S2/c1-24-11-7-5-10(6-8-11)13(9-15(20)21)19-26(22,23)14-4-2-3-12-16(14)18-25-17-12/h2-8,13,19H,9H2,1H3,(H,20,21)/p-1/t13-/m1/s1
InChIKeyCQUOBFDRHQJEHM-CYBMUJFWSA-M
XLogP0.86
TPSA121.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate
CID 46514661
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)propanamide
CID 15994134
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 92661951
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate (CID 7290065) is (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate is COc1ccc([C@@H](CC(=O)[O-])NS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is CQUOBFDRHQJEHM-CYBMUJFWSA-M. The full InChI is InChI=1S/C16H15N3O5S2/c1-24-11-7-5-10(6-8-11)13(9-15(20)21)19-26(22,23)14-4-2-3-12-16(14)18-25-17-12/h2-8,13,19H,9H2,1H3,(H,20,21)/p-1/t13-/m1/s1.
What are the key properties of (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate?
(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 392.44 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).