2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

C20H24N4O6S2 — CID 24539917

IUPAC2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O6S2/c1-13-7-8-14(2)18(11-13)32(29,30)23-17(9-10-31-3)20(26)22-21-19(25)15-5-4-6-16(12-15)24(27)28/h4-8,11-12,17,23H,9-10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeySUSQNDXMZNJIKM-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.07
Rot. Bonds9

About 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide

2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 24539917) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID24539917
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC Name2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O6S2/c1-13-7-8-14(2)18(11-13)32(29,30)23-17(9-10-31-3)20(26)22-21-19(25)15-5-4-6-16(12-15)24(27)28/h4-8,11-12,17,23H,9-10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeySUSQNDXMZNJIKM-UHFFFAOYSA-N
XLogP2.07
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide (CID 24539917) is 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is SUSQNDXMZNJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-13-7-8-14(2)18(11-13)32(29,30)23-17(9-10-31-3)20(26)22-21-19(25)15-5-4-6-16(12-15)24(27)28/h4-8,11-12,17,23H,9-10H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide?
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 480.57 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24539917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).