1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide

C22H25N3O7S — CID 27693835

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1O
InChIInChI=1S/C22H25N3O7S/c26-18-5-2-1-4-17(18)22(28)24-23-21(27)15-8-10-25(11-9-15)33(29,30)16-6-7-19-20(14-16)32-13-3-12-31-19/h1-2,4-7,14-15,26H,3,8-13H2,(H,23,27)(H,24,28)
InChIKeyNTVBYNRJUPVVJH-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide (PubChem CID 27693835) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
PubChem CID27693835
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1O
InChIInChI=1S/C22H25N3O7S/c26-18-5-2-1-4-17(18)22(28)24-23-21(27)15-8-10-25(11-9-15)33(29,30)16-6-7-19-20(14-16)32-13-3-12-31-19/h1-2,4-7,14-15,26H,3,8-13H2,(H,23,27)(H,24,28)
InChIKeyNTVBYNRJUPVVJH-UHFFFAOYSA-N
XLogP1.42
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 46666136
1-(3,4-dimethylphenyl)sulfonyl-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 26893734
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide (CID 27693835) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide is O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1O.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide?
The InChIKey is NTVBYNRJUPVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c26-18-5-2-1-4-17(18)22(28)24-23-21(27)15-8-10-25(11-9-15)33(29,30)16-6-7-19-20(14-16)32-13-3-12-31-19/h1-2,4-7,14-15,26H,3,8-13H2,(H,23,27)(H,24,28).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide has a molecular weight of 475.52 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 27693835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).