N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C24H29N5O3S2 — CID 92661929

IUPACN-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C([C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H29N5O3S2/c30-24(29-16-14-28(15-17-29)19-10-5-2-6-11-19)22(18-8-3-1-4-9-18)27-34(31,32)21-13-7-12-20-23(21)26-33-25-20/h1,3-4,7-9,12-13,19,22,27H,2,5-6,10-11,14-17H2/t22-/m1/s1
InChIKeyMGXWMKZAFYGGKK-JOCHJYFZSA-N
MW499.66 g/mol
LogP3.19
Rot. Bonds6

About N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 92661929) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID92661929
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC NameN-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C([C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H29N5O3S2/c30-24(29-16-14-28(15-17-29)19-10-5-2-6-11-19)22(18-8-3-1-4-9-18)27-34(31,32)21-13-7-12-20-23(21)26-33-25-20/h1,3-4,7-9,12-13,19,22,27H,2,5-6,10-11,14-17H2/t22-/m1/s1
InChIKeyMGXWMKZAFYGGKK-JOCHJYFZSA-N
XLogP3.19
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclopentyl-2-phenylacetamide
CID 3245959
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
CID 585289
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetamide
CID 22109591
N-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20857010
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
CID 93157893
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
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)-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 6619568
2-methyl-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 110286822
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 92661929) is N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C([C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MGXWMKZAFYGGKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c30-24(29-16-14-28(15-17-29)19-10-5-2-6-11-19)22(18-8-3-1-4-9-18)27-34(31,32)21-13-7-12-20-23(21)26-33-25-20/h1,3-4,7-9,12-13,19,22,27H,2,5-6,10-11,14-17H2/t22-/m1/s1.
What are the key properties of N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 499.66 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 92661929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).