N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C21H24N4O4S3 — CID 4790820

IUPACN-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O4S3/c1-15-9-11-16(12-10-15)32(28,29)25(2)14-20(27)24-23-19(26)8-5-13-30-21-22-17-6-3-4-7-18(17)31-21/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDOXNHEAIEZPXOL-UHFFFAOYSA-N
MW492.65 g/mol
LogP2.95
Rot. Bonds9

About N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 4790820) has the molecular formula C21H24N4O4S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID4790820
Molecular FormulaC21H24N4O4S3
Molecular Weight492.65 g/mol
Exact Mass492.10
IUPAC NameN-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O4S3/c1-15-9-11-16(12-10-15)32(28,29)25(2)14-20(27)24-23-19(26)8-5-13-30-21-22-17-6-3-4-7-18(17)31-21/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDOXNHEAIEZPXOL-UHFFFAOYSA-N
XLogP2.95
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
CID 16550836
N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
CID 2466165
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16550647
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 55531915
N,4-dimethyl-N-[2-oxo-2-[2-(4-thiophen-2-ylbutanoyl)hydrazinyl]ethyl]benzenesulfonamide
CID 9474767
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 4790820) is N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is DOXNHEAIEZPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S3/c1-15-9-11-16(12-10-15)32(28,29)25(2)14-20(27)24-23-19(26)8-5-13-30-21-22-17-6-3-4-7-18(17)31-21/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 492.65 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 4790820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).