N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide

C12H17BrN2O3S — CID 8518022

IUPACN'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide
SMILESCc1ccc(Br)cc1S(=O)(=O)NNC(=O)CC(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-8(2)6-12(16)14-15-19(17,18)11-7-10(13)5-4-9(11)3/h4-5,7-8,15H,6H2,1-3H3,(H,14,16)
InChIKeyMCUPMGNSWNLOAI-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.11
Rot. Bonds5

About N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide

N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide (PubChem CID 8518022) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide
PubChem CID8518022
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC NameN'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide
SMILESCc1ccc(Br)cc1S(=O)(=O)NNC(=O)CC(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-8(2)6-12(16)14-15-19(17,18)11-7-10(13)5-4-9(11)3/h4-5,7-8,15H,6H2,1-3H3,(H,14,16)
InChIKeyMCUPMGNSWNLOAI-UHFFFAOYSA-N
XLogP2.11
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromophenyl)sulfonyl-3-methylbutanehydrazide
CID 26951710
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate
CID 113219262
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
N'-(5-bromo-2-methoxyphenyl)sulfonylpropanehydrazide
CID 8505522
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
N'-(5-bromo-2-methylphenyl)sulfonylpyridine-2-carbohydrazide
CID 8511867
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
4-bromo-N'-(2,5-dimethylphenyl)sulfonylbenzohydrazide
CID 26951527

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide?
The IUPAC name of N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide (CID 8518022) is N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide.
What is the SMILES notation for N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide?
The canonical SMILES for N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide is Cc1ccc(Br)cc1S(=O)(=O)NNC(=O)CC(C)C.
What is the InChIKey of N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide?
The InChIKey is MCUPMGNSWNLOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8(2)6-12(16)14-15-19(17,18)11-7-10(13)5-4-9(11)3/h4-5,7-8,15H,6H2,1-3H3,(H,14,16).
What are the key properties of N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide?
N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide has a molecular weight of 349.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide is sourced from PubChem (CID 8518022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).