2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide

C19H22N4O4S2 — CID 20862186

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1
InChIInChI=1S/C19H22N4O4S2/c1-12(2)17(19(24)20-11-13-7-9-14(27-3)10-8-13)23-29(25,26)16-6-4-5-15-18(16)22-28-21-15/h4-10,12,17,23H,11H2,1-3H3,(H,20,24)
InChIKeyBMABYZYGCDWTCQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.32
Rot. Bonds8

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide (PubChem CID 20862186) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
PubChem CID20862186
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
SMILESCOc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1
InChIInChI=1S/C19H22N4O4S2/c1-12(2)17(19(24)20-11-13-7-9-14(27-3)10-8-13)23-29(25,26)16-6-4-5-15-18(16)22-28-21-15/h4-10,12,17,23H,11H2,1-3H3,(H,20,24)
InChIKeyBMABYZYGCDWTCQ-UHFFFAOYSA-N
XLogP2.32
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
CID 7290065
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 16593733
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 92661951
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 6619568
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 20857031
N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide
CID 75466439

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide (CID 20862186) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide is COc1ccc(CNC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
The InChIKey is BMABYZYGCDWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-12(2)17(19(24)20-11-13-7-9-14(27-3)10-8-13)23-29(25,26)16-6-4-5-15-18(16)22-28-21-15/h4-10,12,17,23H,11H2,1-3H3,(H,20,24).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide has a molecular weight of 434.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 20862186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).