N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C21H25N5O3S2 — CID 42909980

IUPACN-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N5O3S2/c1-15(2)19(24-31(28,29)18-10-6-9-17-20(18)23-30-22-17)21(27)26-13-11-25(12-14-26)16-7-4-3-5-8-16/h3-10,15,19,24H,11-14H2,1-2H3
InChIKeyXEOQGWGQRJVPEU-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.34
Rot. Bonds6

About N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 42909980) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID42909980
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC NameN-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N5O3S2/c1-15(2)19(24-31(28,29)18-10-6-9-17-20(18)23-30-22-17)21(27)26-13-11-25(12-14-26)16-7-4-3-5-8-16/h3-10,15,19,24H,11-14H2,1-2H3
InChIKeyXEOQGWGQRJVPEU-UHFFFAOYSA-N
XLogP2.34
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 92661929
N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 98209513
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
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
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 42909980) is N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XEOQGWGQRJVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-15(2)19(24-31(28,29)18-10-6-9-17-20(18)23-30-22-17)21(27)26-13-11-25(12-14-26)16-7-4-3-5-8-16/h3-10,15,19,24H,11-14H2,1-2H3.
What are the key properties of N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 459.60 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 42909980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).