N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C27H28N4O3S2 — CID 20856928

IUPACN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4O3S2/c32-27(31-16-14-22(15-17-31)18-20-8-3-1-4-9-20)24(19-21-10-5-2-6-11-21)30-36(33,34)25-13-7-12-23-26(25)29-35-28-23/h1-13,22,24,30H,14-19H2
InChIKeyNTWLMQFECPYLAS-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.06
Rot. Bonds8

About N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 20856928) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID20856928
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4O3S2/c32-27(31-16-14-22(15-17-31)18-20-8-3-1-4-9-20)24(19-21-10-5-2-6-11-21)30-36(33,34)25-13-7-12-23-26(25)29-35-28-23/h1-13,22,24,30H,14-19H2
InChIKeyNTWLMQFECPYLAS-UHFFFAOYSA-N
XLogP4.06
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 98209513
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(1-benzylpiperidin-4-yl)-3-phenylpropanamide
CID 98209503
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856845
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 92661929
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 20856840
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclopentyl-2-phenylacetamide
CID 3245959
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857010
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 20856903

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 20856928) is N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is NTWLMQFECPYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c32-27(31-16-14-22(15-17-31)18-20-8-3-1-4-9-20)24(19-21-10-5-2-6-11-21)30-36(33,34)25-13-7-12-23-26(25)29-35-28-23/h1-13,22,24,30H,14-19H2.
What are the key properties of N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 520.68 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 20856928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).