N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide

C18H28N4O4S — CID 25478585

IUPACN'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)13-16(23)19-20-17(24)14-5-7-15(8-6-14)27(25,26)22-11-9-21(4)10-12-22/h5-8H,9-13H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyHVRBTKFPQXFMMR-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.82
Rot. Bonds4

About N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide

N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide (PubChem CID 25478585) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
PubChem CID25478585
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N4O4S/c1-18(2,3)13-16(23)19-20-17(24)14-5-7-15(8-6-14)27(25,26)22-11-9-21(4)10-12-22/h5-8H,9-13H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyHVRBTKFPQXFMMR-UHFFFAOYSA-N
XLogP0.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.82
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

4-(4-methylpiperazin-1-yl)sulfonyl-N'-(4-thiophen-2-ylbutanoyl)benzohydrazide
CID 26011944
4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264
N'-(3,3-dimethylbutanoyl)benzohydrazide
CID 24654425
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406
4-pyrrolidin-1-ylsulfonyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]benzohydrazide
CID 41331831
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 18571712
N'-(3,3-dimethylbutanoyl)-4-methoxybenzohydrazide
CID 27169274
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The IUPAC name of N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide (CID 25478585) is N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide.
What is the SMILES notation for N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The canonical SMILES for N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide is CN1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)CC(C)(C)C)cc2)CC1.
What is the InChIKey of N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The InChIKey is HVRBTKFPQXFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-18(2,3)13-16(23)19-20-17(24)14-5-7-15(8-6-14)27(25,26)22-11-9-21(4)10-12-22/h5-8H,9-13H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide has a molecular weight of 396.51 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutanoyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide is sourced from PubChem (CID 25478585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).