N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C26H23N5O5S2 — CID 20857010

IUPACN-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C26H23N5O5S2/c32-22-16-30(17-23(33)31(22)15-14-18-8-3-1-4-9-18)26(34)24(19-10-5-2-6-11-19)29-38(35,36)21-13-7-12-20-25(21)28-37-27-20/h1-13,24,29H,14-17H2
InChIKeyWKBKRANXJRJGTM-UHFFFAOYSA-N
MW549.63 g/mol
LogP2.15
Rot. Bonds8

About N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 20857010) has the molecular formula C26H23N5O5S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID20857010
Molecular FormulaC26H23N5O5S2
Molecular Weight549.63 g/mol
Exact Mass549.11
IUPAC NameN-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C26H23N5O5S2/c32-22-16-30(17-23(33)31(22)15-14-18-8-3-1-4-9-18)26(34)24(19-10-5-2-6-11-19)29-38(35,36)21-13-7-12-20-25(21)28-37-27-20/h1-13,24,29H,14-17H2
InChIKeyWKBKRANXJRJGTM-UHFFFAOYSA-N
XLogP2.15
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 92661929
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclopentyl-2-phenylacetamide
CID 3245959
N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 98209513
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
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 6619568
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
CID 98209503
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
CID 93157893
N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 42909980

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 20857010) is N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WKBKRANXJRJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S2/c32-22-16-30(17-23(33)31(22)15-14-18-8-3-1-4-9-18)26(34)24(19-10-5-2-6-11-19)29-38(35,36)21-13-7-12-20-25(21)28-37-27-20/h1-13,24,29H,14-17H2.
What are the key properties of N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 549.63 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 20857010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).