2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide

C18H22BrClN2O3S — CID 26983035

IUPAC2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H22BrClN2O3S/c19-14-1-2-16(15(20)6-14)26(24,25)22-21-17(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,22H,3-5,7-10H2,(H,21,23)
InChIKeyNKBYSLRMMKWYTL-UHFFFAOYSA-N
MW461.81 g/mol
LogP4.02
Rot. Bonds5

About 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide

2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide (PubChem CID 26983035) has the molecular formula C18H22BrClN2O3S and a molecular weight of 461.81 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
PubChem CID26983035
Molecular FormulaC18H22BrClN2O3S
Molecular Weight461.81 g/mol
Exact Mass460.02
IUPAC Name2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H22BrClN2O3S/c19-14-1-2-16(15(20)6-14)26(24,25)22-21-17(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,22H,3-5,7-10H2,(H,21,23)
InChIKeyNKBYSLRMMKWYTL-UHFFFAOYSA-N
XLogP4.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.81
LogP ≤ 54.02
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

2-(1-adamantyl)-N'-(4-chloro-2-fluorophenyl)sulfonylacetohydrazide
CID 8616537
2-(1-adamantyl)-N'-(2,4-difluorophenyl)sulfonylacetohydrazide
CID 8616471
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
2-(1-adamantyl)-N'-(2-methoxy-5-methylphenyl)sulfonylacetohydrazide
CID 8515821
N'-(3-acetylphenyl)sulfonyl-2-(1-adamantyl)acetohydrazide
CID 26983030
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N'-(4-bromo-2-chlorophenyl)sulfonylthiophene-2-carbohydrazide
CID 8617069
3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 34056891
2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
CID 8616538
methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
CID 55879812
2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845918
N'-[2-(1-adamantyl)acetyl]-5-bromofuran-2-carbohydrazide
CID 26177274

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide (CID 26983035) is 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide?
The InChIKey is NKBYSLRMMKWYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN2O3S/c19-14-1-2-16(15(20)6-14)26(24,25)22-21-17(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,22H,3-5,7-10H2,(H,21,23).
What are the key properties of 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide?
2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide has a molecular weight of 461.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-(4-bromo-2-chlorophenyl)sulfonylacetohydrazide is sourced from PubChem (CID 26983035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).