(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate

C19H18N4O4S2 — CID 25046089

IUPAC(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H18N4O4S2/c1-12(2)17(19(24)27-11-14-8-6-13(10-20)7-9-14)23-29(25,26)16-5-3-4-15-18(16)22-28-21-15/h3-9,12,17,23H,11H2,1-2H3
InChIKeyOVNFJLIOCDVBDB-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.61
Rot. Bonds7

About (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate

(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate (PubChem CID 25046089) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
PubChem CID25046089
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H18N4O4S2/c1-12(2)17(19(24)27-11-14-8-6-13(10-20)7-9-14)23-29(25,26)16-5-3-4-15-18(16)22-28-21-15/h3-9,12,17,23H,11H2,1-2H3
InChIKeyOVNFJLIOCDVBDB-UHFFFAOYSA-N
XLogP2.61
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
methyl 4-[[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoyl]-methylamino]methyl]benzoate
CID 42955866
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55936006
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2090290
(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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate (CID 25046089) is (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is OVNFJLIOCDVBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-12(2)17(19(24)27-11-14-8-6-13(10-20)7-9-14)23-29(25,26)16-5-3-4-15-18(16)22-28-21-15/h3-9,12,17,23H,11H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate?
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 430.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 25046089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).