3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide

C20H21BrN4O5S — CID 25163191

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C20H21BrN4O5S/c1-14(26)24-9-11-25(12-10-24)31(29,30)18-4-2-3-16(13-18)20(28)23-22-19(27)15-5-7-17(21)8-6-15/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,28)
InChIKeyVCMRLOBRKLSKBA-UHFFFAOYSA-N
MW509.38 g/mol
LogP1.38
Rot. Bonds4

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide (PubChem CID 25163191) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide
PubChem CID25163191
Molecular FormulaC20H21BrN4O5S
Molecular Weight509.38 g/mol
Exact Mass508.04
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C20H21BrN4O5S/c1-14(26)24-9-11-25(12-10-24)31(29,30)18-4-2-3-16(13-18)20(28)23-22-19(27)15-5-7-17(21)8-6-15/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,28)
InChIKeyVCMRLOBRKLSKBA-UHFFFAOYSA-N
XLogP1.38
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromobenzoyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 2953885
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N'-[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-4-oxo-1H-quinoline-3-carbohydrazide
CID 39848835
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide (CID 25163191) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide?
The InChIKey is VCMRLOBRKLSKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c1-14(26)24-9-11-25(12-10-24)31(29,30)18-4-2-3-16(13-18)20(28)23-22-19(27)15-5-7-17(21)8-6-15/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide has a molecular weight of 509.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-(4-bromobenzoyl)benzohydrazide is sourced from PubChem (CID 25163191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).