(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide

C22H26N4O3S2 — CID 93157893

IUPAC(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C22H26N4O3S2/c1-14-8-6-11-17(15(14)2)23-22(27)20(16-9-4-3-5-10-16)26-31(28,29)19-13-7-12-18-21(19)25-30-24-18/h3-5,7,9-10,12-15,17,20,26H,6,8,11H2,1-2H3,(H,23,27)/t14-,15-,17+,20-/m1/s1
InChIKeyVIRHPVOBUQAHCO-RNKNFESXSA-N
MW458.61 g/mol
LogP3.65
Rot. Bonds6

About (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide

(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide (PubChem CID 93157893) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
PubChem CID93157893
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C22H26N4O3S2/c1-14-8-6-11-17(15(14)2)23-22(27)20(16-9-4-3-5-10-16)26-31(28,29)19-13-7-12-18-21(19)25-30-24-18/h3-5,7,9-10,12-15,17,20,26H,6,8,11H2,1-2H3,(H,23,27)/t14-,15-,17+,20-/m1/s1
InChIKeyVIRHPVOBUQAHCO-RNKNFESXSA-N
XLogP3.65
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclopentyl-2-phenylacetamide
CID 3245959
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]cyclohexane-1-carboxamide
CID 129425090
N-[(1R)-2-(4-cyclohexylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 92661929
(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)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856928
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
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 20856840
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide (CID 93157893) is (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1.
What is the InChIKey of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide?
The InChIKey is VIRHPVOBUQAHCO-RNKNFESXSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-8-6-11-17(15(14)2)23-22(27)20(16-9-4-3-5-10-16)26-31(28,29)19-13-7-12-18-21(19)25-30-24-18/h3-5,7,9-10,12-15,17,20,26H,6,8,11H2,1-2H3,(H,23,27)/t14-,15-,17+,20-/m1/s1.
What are the key properties of (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide?
(2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide has a molecular weight of 458.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-phenylacetamide is sourced from PubChem (CID 93157893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).