methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate

C21H24N4O5S2 — CID 42955866

IUPACmethyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1
InChIInChI=1S/C21H24N4O5S2/c1-13(2)18(24-32(28,29)17-7-5-6-16-19(17)23-31-22-16)20(26)25(3)12-14-8-10-15(11-9-14)21(27)30-4/h5-11,13,18,24H,12H2,1-4H3
InChIKeyJBWPVFTWEIRFCY-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.44
Rot. Bonds8

About methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate

methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate (PubChem CID 42955866) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate
PubChem CID42955866
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Namemethyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1
InChIInChI=1S/C21H24N4O5S2/c1-13(2)18(24-32(28,29)17-7-5-6-16-19(17)23-31-22-16)20(26)25(3)12-14-8-10-15(11-9-14)21(27)30-4/h5-11,13,18,24H,12H2,1-4H3
InChIKeyJBWPVFTWEIRFCY-UHFFFAOYSA-N
XLogP2.44
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 16593733
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031
N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 42909980
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate (CID 42955866) is methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1.
What is the InChIKey of methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate?
The InChIKey is JBWPVFTWEIRFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-13(2)18(24-32(28,29)17-7-5-6-16-19(17)23-31-22-16)20(26)25(3)12-14-8-10-15(11-9-14)21(27)30-4/h5-11,13,18,24H,12H2,1-4H3.
What are the key properties of methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate?
methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate has a molecular weight of 476.58 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 42955866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).