N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide

C21H24BrN3O4S — CID 4807992

IUPACN'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C21H24BrN3O4S/c1-14-7-8-17(13-15(14)2)30(28,29)25-11-9-16(10-12-25)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-8,13,16H,9-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQQDQEOBOPSADMY-UHFFFAOYSA-N
MW494.41 g/mol
LogP2.93
Rot. Bonds4

About N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide

N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide (PubChem CID 4807992) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide
PubChem CID4807992
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C21H24BrN3O4S/c1-14-7-8-17(13-15(14)2)30(28,29)25-11-9-16(10-12-25)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-8,13,16H,9-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyQQDQEOBOPSADMY-UHFFFAOYSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 26893734
N-(2-acetylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26067539
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-(2-methylbenzoyl)piperidine-4-carbohydrazide
CID 46807195
1-(3,4-dimethylphenyl)sulfonyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 51185436
N-cyclopropyl-2-[2-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]hydrazinyl]-2-oxoacetamide
CID 46462964
N-(2,6-dimethylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894384
N-(2-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126354038
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 56516659
N'-(2-methylbenzoyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbohydrazide
CID 55349850
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-fluorobenzamide
CID 39661741
1-(3,4-dimethylphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 8759981
1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
CID 26656689

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide (CID 4807992) is N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3Br)CC2)cc1C.
What is the InChIKey of N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide?
The InChIKey is QQDQEOBOPSADMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-14-7-8-17(13-15(14)2)30(28,29)25-11-9-16(10-12-25)20(26)23-24-21(27)18-5-3-4-6-19(18)22/h3-8,13,16H,9-12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide?
N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide has a molecular weight of 494.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromobenzoyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 4807992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).