3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C21H27N5O5S2 — CID 135430396

IUPAC3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccccc2)C(C)(C)C)c1O
InChIInChI=1S/C21H27N5O5S2/c1-21(2,3)18(14-10-7-6-8-11-14)23-20-19(24-33(30,31)25-20)22-15-12-9-13-16(17(15)27)32(28,29)26(4)5/h6-13,18,27H,1-5H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyTYXKRJMUXPJIHL-SFHVURJKSA-N
MW493.61 g/mol
LogP2.49
Rot. Bonds5

About 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 135430396) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
PubChem CID135430396
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccccc2)C(C)(C)C)c1O
InChIInChI=1S/C21H27N5O5S2/c1-21(2,3)18(14-10-7-6-8-11-14)23-20-19(24-33(30,31)25-20)22-15-12-9-13-16(17(15)27)32(28,29)26(4)5/h6-13,18,27H,1-5H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyTYXKRJMUXPJIHL-SFHVURJKSA-N
XLogP2.49
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135405057
3-[[3-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135996525
6-chloro-2-hydroxy-3-[[4-[(1R)-2-methyl-1-phenylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzenesulfonamide
CID 142882973
2-[2-(dimethylamino)cyclopropyl]-6-[[4-[(1S)-2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
CID 142882899
3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594738
6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-methylfuran-1-ium-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 158497080
6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173479186
4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-1,1,3-trioxo-1,2-thiazole-5-carboxamide
CID 58597584
3-[[3-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 136610343
3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 147993736
2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile
CID 142883611
6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[4-[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-chloro-3-[[1,1-dioxo-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide;2-[[1,1-dioxo-4-[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1,2,5-thiadiazol-3-yl]amino]-6-isocyanophenol;2-isocyano-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
CID 159064132

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 135430396) is 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccccc2)C(C)(C)C)c1O.
What is the InChIKey of 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is TYXKRJMUXPJIHL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-21(2,3)18(14-10-7-6-8-11-14)23-20-19(24-33(30,31)25-20)22-15-12-9-13-16(17(15)27)32(28,29)26(4)5/h6-13,18,27H,1-5H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?
3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).