N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide

C19H18BrCl2N3O4S — CID 2090846

IUPACN'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrCl2N3O4S/c20-14-6-4-12(5-7-14)18(26)23-24-19(27)13-8-10-25(11-9-13)30(28,29)17-15(21)2-1-3-16(17)22/h1-7,13H,8-11H2,(H,23,26)(H,24,27)
InChIKeyBIGGWWHAGKZAAZ-UHFFFAOYSA-N
MW535.25 g/mol
LogP3.62
Rot. Bonds4

About N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide

N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide (PubChem CID 2090846) has the molecular formula C19H18BrCl2N3O4S and a molecular weight of 535.25 g/mol. Its IUPAC name is N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide
PubChem CID2090846
Molecular FormulaC19H18BrCl2N3O4S
Molecular Weight535.25 g/mol
Exact Mass532.96
IUPAC NameN'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrCl2N3O4S/c20-14-6-4-12(5-7-14)18(26)23-24-19(27)13-8-10-25(11-9-13)30(28,29)17-15(21)2-1-3-16(17)22/h1-7,13H,8-11H2,(H,23,26)(H,24,27)
InChIKeyBIGGWWHAGKZAAZ-UHFFFAOYSA-N
XLogP3.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.25
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide (CID 2090846) is N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide is O=C(NNC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide?
The InChIKey is BIGGWWHAGKZAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O4S/c20-14-6-4-12(5-7-14)18(26)23-24-19(27)13-8-10-25(11-9-13)30(28,29)17-15(21)2-1-3-16(17)22/h1-7,13H,8-11H2,(H,23,26)(H,24,27).
What are the key properties of N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide?
N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide has a molecular weight of 535.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromobenzoyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 2090846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).