3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide

C22H27N3O7S — CID 1109017

IUPAC3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)20(18)32-3)22(27)24-23-21(26)15-7-9-17(10-8-15)33(28,29)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyTVTJPYLNDBKWBN-UHFFFAOYSA-N
MW477.54 g/mol
LogP1.96
Rot. Bonds7

About 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide

3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide (PubChem CID 1109017) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide
PubChem CID1109017
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)20(18)32-3)22(27)24-23-21(26)15-7-9-17(10-8-15)33(28,29)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyTVTJPYLNDBKWBN-UHFFFAOYSA-N
XLogP1.96
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide?
The IUPAC name of 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide (CID 1109017) is 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide.
What is the SMILES notation for 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide?
The canonical SMILES for 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide is COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide?
The InChIKey is TVTJPYLNDBKWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)20(18)32-3)22(27)24-23-21(26)15-7-9-17(10-8-15)33(28,29)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide?
3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide has a molecular weight of 477.54 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N'-(4-piperidin-1-ylsulfonylbenzoyl)benzohydrazide is sourced from PubChem (CID 1109017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).