N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C20H23N5O6S2 — CID 135535571

IUPACN-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H23N5O6S2/c1-14-7-9-15(10-8-14)33(30,31)25(2)13-19(27)23-22-18(26)11-12-21-20-16-5-3-4-6-17(16)32(28,29)24-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyBXGNPASRHDNJFQ-UHFFFAOYSA-N
MW493.57 g/mol
LogP-0.11
Rot. Bonds7

About N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 135535571) has the molecular formula C20H23N5O6S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID135535571
Molecular FormulaC20H23N5O6S2
Molecular Weight493.57 g/mol
Exact Mass493.11
IUPAC NameN-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H23N5O6S2/c1-14-7-9-15(10-8-14)33(30,31)25(2)13-19(27)23-22-18(26)11-12-21-20-16-5-3-4-6-17(16)32(28,29)24-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)
InChIKeyBXGNPASRHDNJFQ-UHFFFAOYSA-N
XLogP-0.11
TPSA154.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 135893975
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 135995507
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 55531915
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
CID 135993446

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 135535571) is N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BXGNPASRHDNJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S2/c1-14-7-9-15(10-8-14)33(30,31)25(2)13-19(27)23-22-18(26)11-12-21-20-16-5-3-4-6-17(16)32(28,29)24-20/h3-10H,11-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,27).
What are the key properties of N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 493.57 g/mol, XLogP of -0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 135535571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).