4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide

C13H20N4O3S — CID 63572108

IUPAC4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NN)cc2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(18)15-14/h2-5H,6-10,14H2,1H3,(H,15,18)
InChIKeyJJRWEDRGLNWMSQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.63
Rot. Bonds4

About 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide

4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 63572108) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
PubChem CID63572108
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
SMILESCS(=O)(=O)N1CCN(Cc2ccc(C(=O)NN)cc2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(18)15-14/h2-5H,6-10,14H2,1H3,(H,15,18)
InChIKeyJJRWEDRGLNWMSQ-UHFFFAOYSA-N
XLogP-0.63
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
N-[3-(dimethylamino)propyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38106007
N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-naphthalen-2-ylbenzamide
CID 43919630
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 38097965
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide (CID 63572108) is 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide is CS(=O)(=O)N1CCN(Cc2ccc(C(=O)NN)cc2)CC1.
What is the InChIKey of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is JJRWEDRGLNWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(19,20)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(18)15-14/h2-5H,6-10,14H2,1H3,(H,15,18).
What are the key properties of 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide?
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 312.39 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 63572108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).