N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide

C12H20N4O4S — CID 64598177

IUPACN-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(NN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-8(2)9(3)7-14-21(19,20)12-5-4-10(15-13)6-11(12)16(17)18/h4-6,8-9,14-15H,7,13H2,1-3H3
InChIKeyXRYDPNCXWWZFBC-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.45
Rot. Bonds7

About N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide

N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide (PubChem CID 64598177) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide
PubChem CID64598177
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1ccc(NN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-8(2)9(3)7-14-21(19,20)12-5-4-10(15-13)6-11(12)16(17)18/h4-6,8-9,14-15H,7,13H2,1-3H3
InChIKeyXRYDPNCXWWZFBC-UHFFFAOYSA-N
XLogP1.45
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbutyl)-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 64598176
4-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004068
2-[(4-hydrazinyl-2-nitrophenyl)sulfonylamino]acetamide
CID 43545770
N-ethyl-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60988898
2-[(4-hydrazinyl-2-nitrophenyl)sulfonylamino]ethyl carbamate
CID 83205612
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-(2,3-dimethylbutyl)-4-hydrazinyl-2,6-dimethylbenzenesulfonamide
CID 107328053
4-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 43325334
N-[3-(dimethylamino)propyl]-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60989360

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide (CID 64598177) is N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide is CC(C)C(C)CNS(=O)(=O)c1ccc(NN)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide?
The InChIKey is XRYDPNCXWWZFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)9(3)7-14-21(19,20)12-5-4-10(15-13)6-11(12)16(17)18/h4-6,8-9,14-15H,7,13H2,1-3H3.
What are the key properties of N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide?
N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-4-hydrazinyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 64598177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).