3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide

C13H19N3O3S2 — CID 66382662

IUPAC3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
SMILESCS(=O)(=O)C1CSCCN1Cc1cccc(C(=O)NN)c1
InChIInChI=1S/C13H19N3O3S2/c1-21(18,19)12-9-20-6-5-16(12)8-10-3-2-4-11(7-10)13(17)15-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyBQYDFRUKDFSDFN-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.21
Rot. Bonds4

About 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide

3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide (PubChem CID 66382662) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
PubChem CID66382662
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
SMILESCS(=O)(=O)C1CSCCN1Cc1cccc(C(=O)NN)c1
InChIInChI=1S/C13H19N3O3S2/c1-21(18,19)12-9-20-6-5-16(12)8-10-3-2-4-11(7-10)13(17)15-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyBQYDFRUKDFSDFN-UHFFFAOYSA-N
XLogP0.21
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
CID 66382955
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 66383011
6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 66384420
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 55214436
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379
1-[[3-(hydrazinecarbonyl)phenyl]methyl]-6-methylpiperidine-3-carboxamide
CID 63585615
3-[(4-ethylpiperidin-1-yl)methyl]benzohydrazide
CID 63577694
N-methyl-6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]pyridin-2-amine
CID 79230716
3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
CID 100793902
3-[(4-oxopiperidin-1-yl)methyl]benzohydrazide
CID 63573220
3-(pyrrol-1-ylmethyl)benzohydrazide
CID 100793873
3-[(3-methylpiperidin-1-yl)methyl]benzohydrazide
CID 63568661

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide?
The IUPAC name of 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide (CID 66382662) is 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide?
The canonical SMILES for 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide is CS(=O)(=O)C1CSCCN1Cc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide?
The InChIKey is BQYDFRUKDFSDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-21(18,19)12-9-20-6-5-16(12)8-10-3-2-4-11(7-10)13(17)15-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17).
What are the key properties of 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide?
3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide has a molecular weight of 329.45 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide is sourced from PubChem (CID 66382662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).