4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide

C18H21BrN2O3S — CID 26951559

IUPAC4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
SMILESCc1c(C)c(C)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C18H21BrN2O3S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)21-20-18(22)15-6-8-16(19)9-7-15/h6-9,21H,1-5H3,(H,20,22)
InChIKeyAEEZFPKENXAXCM-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide

4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide (PubChem CID 26951559) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
PubChem CID26951559
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
SMILESCc1c(C)c(C)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1C
InChIInChI=1S/C18H21BrN2O3S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)21-20-18(22)15-6-8-16(19)9-7-15/h6-9,21H,1-5H3,(H,20,22)
InChIKeyAEEZFPKENXAXCM-UHFFFAOYSA-N
XLogP3.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.61
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

4-bromo-N'-(2,5-dimethylphenyl)sulfonylbenzohydrazide
CID 26951527
3,4-dimethoxy-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
CID 8523716
4-bromo-N'-(4-cyanophenyl)sulfonylbenzohydrazide
CID 26951550
2-methyl-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylfuran-3-carbohydrazide
CID 8615831
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
2-fluoro-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide
CID 8523929
4-bromo-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)benzohydrazide
CID 26951568
N'-(5-bromothiophen-2-yl)sulfonyl-4-methylbenzohydrazide
CID 8616801
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
N'-(4-bromo-3-methylphenyl)sulfonyl-4-chlorobenzohydrazide
CID 8500457
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide?
The IUPAC name of 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide (CID 26951559) is 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide.
What is the SMILES notation for 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide?
The canonical SMILES for 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide is Cc1c(C)c(C)c(S(=O)(=O)NNC(=O)c2ccc(Br)cc2)c(C)c1C.
What is the InChIKey of 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide?
The InChIKey is AEEZFPKENXAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-10-11(2)13(4)17(14(5)12(10)3)25(23,24)21-20-18(22)15-6-8-16(19)9-7-15/h6-9,21H,1-5H3,(H,20,22).
What are the key properties of 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide?
4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide has a molecular weight of 425.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzohydrazide is sourced from PubChem (CID 26951559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).